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Sample records for monoclinic pseudowollastonite-type structure

  1. Structural, microstructural and vibrational analyses of the monoclinic tungstate BiLuWO{sub 6}

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    Ait Ahsaine, H. [Laboratoire Matériaux et Environnement LME, Faculté des Sciences, Université Ibn Zohr, BP 8106 Cité Dakhla, Agadir (Morocco); Taoufyq, A. [Laboratoire Matériaux et Environnement LME, Faculté des Sciences, Université Ibn Zohr, BP 8106 Cité Dakhla, Agadir (Morocco); Institut Matériaux Microélectronique et Nanosciences de Provence, IM2NP, UMR CNRS 7334, Université de Toulon, BP 20132, 83957 La Garde Cedex (France); Patout, L. [Institut Matériaux Microélectronique et Nanosciences de Provence, IM2NP, UMR CNRS 7334, Université de Toulon, BP 20132, 83957 La Garde Cedex (France); Ezahri, M.; Benlhachemi, A.; Bakiz, B. [Laboratoire Matériaux et Environnement LME, Faculté des Sciences, Université Ibn Zohr, BP 8106 Cité Dakhla, Agadir (Morocco); Villain, S.; Guinneton, F. [Institut Matériaux Microélectronique et Nanosciences de Provence, IM2NP, UMR CNRS 7334, Université de Toulon, BP 20132, 83957 La Garde Cedex (France); Gavarri, J.-R., E-mail: gavarri.jr@univ-tln.fr [Institut Matériaux Microélectronique et Nanosciences de Provence, IM2NP, UMR CNRS 7334, Université de Toulon, BP 20132, 83957 La Garde Cedex (France)

    2014-10-15

    The bismuth lutetium tungstate phase BiLuWO{sub 6} has been prepared using a solid state route with stoichiometric mixtures of oxide precursors. The obtained polycrystalline phase has been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Raman spectroscopy. In the first step, the crystal structure has been refined using Rietveld method: the crystal cell was resolved using monoclinic system (parameters a, b, c, β) with space group A2/m. SEM images showed the presence of large crystallites with a constant local nominal composition (BiLuW). TEM analyses showed that the actual local structure could be better represented by a superlattice (a, 2b, c, β) associated with space groups P2 or P2/m. The Raman spectroscopy showed the presence of vibrational bands similar to those observed in the compounds BiREWO{sub 6} with RE=Y, Gd, Nd. However, these vibrational bands were characterized by large full width at half maximum, probably resulting from the long range Bi/Lu disorder and local WO{sub 6} octahedron distortions in the structure. - Graphical abstract: The average structure of BiLuWO{sub 6} determined from X-ray diffraction data can be represented by A2/m space group. Experimental Electron Diffraction patterns along the [0vw] zone axes of the monoclinic structure and associated simulated patterns show the existence of a monoclinic superstructure with space group P2 or P2/m. - Highlights: • A new monoclinic BiLuWO{sub 6} phase has been elaborated from solid-state reaction. • The space group of the monoclinic disordered average structure should be A2/m. • Transmission electron microscopy leads to a superlattice with P2/m space group. • Raman spectroscopy suggests existence of local disorder.

  2. Electronic structure and optical properties of monoclinic clinobisvanite BiVO4.

    Science.gov (United States)

    Zhao, Zongyan; Li, Zhaosheng; Zou, Zhigang

    2011-03-14

    Monoclinic clinobisvanite bismuth vanadate is an important material with wide applications. However, its electronic structure and optical properties are still not thoroughly understood. Density functional theory calculations were adopted in the present work, to comprehend the band structure, density of states, and projected wave function of BiVO(4). In particular, we put more emphasis upon the intrinsic relationship between its structure and properties. Based on the calculated results, its molecular-orbital bonding structure was proposed. And a significant phenomenon of optical anisotropy was observed in the visible-light region. Furthermore, it was found that its slightly distorted crystal structure enhances the lone-pair impact of Bi 6s states, leading to the special optical properties and excellent photocatalytic activities.

  3. Elastic stability and electronic structure of low energy tetragonal and monoclinic PdN2 and PtN2

    Institute of Scientific and Technical Information of China (English)

    Zhao Wen-Jie; Wang Yuan-Xu

    2009-01-01

    This paper studies the elastic and electronic structure properties of two new low-energy structures of PdN2 and PtN2 by first-principles calculations. It finds that tetragonal and monoclinic structures are more stable than a pyrite one. The always positive eigenvalues of the elastic constant matrix confirm that both the tetragonal and monoclinic structures are elastically stable. The origin of the low bulk modulus of the two structures is discussed. The results of the calculated density of states show that both of the two low-energy structures are metallic.

  4. Monoclinic tridymite in clast-rich impact melt rock from the Chesapeake Bay impact structure

    Science.gov (United States)

    Jackson, J.C.; Horton, J.W.; Chou, I.-Ming; Belkin, H.E.

    2011-01-01

    X-ray diffraction and Raman spectroscopy confirm a rare terrestrial occurrence of monoclinic tridymite in clast-rich impact melt rock from the Eyreville B drill core in the Chesapeake Bay impact structure. The monoclinic tridymite occurs with quartz paramorphs after tridymite and K-feldspar in a microcrystalline groundmass of devitrified glass and Fe-rich smectite. Electron-microprobe analyses revealed that the tridymite and quartz paramorphs after tridymite contain different amounts of chemical impurities. Inspection by SEM showed that the tridymite crystal surfaces are smooth, whereas the quartz paramorphs contain irregular tabular voids. These voids may represent microporosity formed by volume decrease in the presence of fluid during transformation from tridymite to quartz, or skeletal growth in the original tridymite. Cristobalite locally rims spherulites within the same drill core interval. The occurrences of tridymite and cristobalite appear to be restricted to the thickest clast-rich impact melt body in the core at 1402.02-1407.49 m depth. Their formation and preservation in an alkali-rich, high-silica melt rock suggest initially high temperatures followed by rapid cooling.

  5. Variable defect structures cause the magnetic low-temperature transition in natural monoclinic pyrrhotite

    Science.gov (United States)

    Koulialias, D.; Kind, J.; Charilaou, M.; Weidler, P. G.; Löffler, J. F.; Gehring, A. U.

    2016-02-01

    Non-stoichiometric monoclinic 4C pyrrhotite (Fe7S8) is a major magnetic remanence carrier in the Earth's crust and in extraterrestrial materials. Because of its low-temperature magnetic transition around 30 K also known as Besnus transition, which is considered to be an intrinsic property, this mineral phase is easily detectable in natural samples. Although the physical properties of pyrrhotite have intensively been studied, the mechanism behind the pronounced change in magnetization at the low-temperature transition is still debated. Here we report magnetization experiments on a pyrrhotite crystal (Fe6.6S8) that consists of a 4C and an incommensurate 5C* superstructure that are different in their defect structure. The occurrence of two superstructures is magnetically confirmed by symmetric inflection points in hysteresis measurements above the transition at about 30 K. The disappearance of the inflection points and the associated change of the hysteresis parameters indicate that the two superstructures become strongly coupled to form a unitary magnetic anisotropy system at the transition. From this it follows that the Besnus transition in monoclinic pyrrhotite is an extrinsic magnetic phenomenon with respect to the 4C superstructure and therefore the physics behind it is in fact different from that of the well-known Verwey transition.

  6. Crystal structure of a new monoclinic polymorph of N-(4-methylphenyl-3-nitropyridin-2-amine

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    Aina Mardia Akhmad Aznan

    2014-08-01

    Full Text Available The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z′ = 4 of the previously reported monoclinic (P21/c, with Z′ = 2 form [Akhmad Aznan et al. (2010. Acta Cryst. E66, o2400]. Four independent molecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intramolecular amine–nitro N—H...O hydrogen bond. The differences between molecules relate to the dihedral angles between the rings which range from 2.92 (19 to 26.24 (19°. The geometry-optimized structure [B3LYP level of theory and 6–311 g+(d,p basis set] has the same features except that the entire molecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C—H...O, C—H...π, nitro-N—O...π and π–π interactions [inter-centroid distances = 3.649 (2–3.916 (2 Å].

  7. Discovery of Fe7O9: a new iron oxide with a complex monoclinic structure

    Science.gov (United States)

    Sinmyo, Ryosuke; Bykova, Elena; Ovsyannikov, Sergey V.; McCammon, Catherine; Kupenko, Ilya; Ismailova, Leyla; Dubrovinsky, Leonid

    2016-09-01

    Iron oxides are fundamentally important compounds for basic and applied sciences as well as in numerous industrial applications. In this work we report the synthesis and investigation of a new binary iron oxide with the hitherto unknown stoichiometry of Fe7O9. This new oxide was synthesized at high-pressure high-temperature (HP-HT) conditions, and its black single crystals were successfully recovered at ambient conditions. By means of single crystal X-ray diffraction we determined that Fe7O9 adopts a monoclinic C2/m lattice with the most distorted crystal structure among the binary iron oxides known to date. The synthesis of Fe7O9 opens a new portal to exotic iron-rich (M,Fe)7O9 oxides with unusual stoichiometry and distorted crystal structures. Moreover, the crystal structure and phase relations of such new iron oxide groups may provide new insight into the cycling of volatiles in the Earth’s interior.

  8. Monoclinic structured BiVO4 nanosheets: hydrothermal preparation, formation mechanism, and coloristic and photocatalytic properties.

    Science.gov (United States)

    Zhang, Li; Chen, Dairong; Jiao, Xiuling

    2006-02-16

    Bismuth vanadate (BiVO(4)) nanosheets have been hydrothermally synthesized in the presence of sodium dodecyl benzene sulfonate (SDBS) as a morphology-directing template. The nanosheets were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM) equipped with an X-ray energy dispersive spectrometer (EDS), X-ray photoelectron spectroscopy (XPS), IR spectroscopy, transmission electron microscopy (TEM), and high-resolution TEM (HR-TEM). The BiVO(4) nanosheets had a monoclinic structure, were ca. 10-40 nm thick, and showed a preferred (010) surface orientation. The formation mechanism and the effects of reaction temperature and time on the products were investigated. UV-visible diffuse reflection spectra indicated that the BiVO(4) nanosheets had outstanding spectral selectivity and improved color properties compared with the corresponding bulk materials. Furthermore, the nanosheets showed good visible photocatalytic activities as determined by degradation of N,N,N',N'-tetraethylated rhodamine (RB) under solar irradiation.

  9. Evolution of Structural, Electronic and Optical Properties of Monoclinic ZrO2 under High Pressure: A First Principles Study

    Institute of Scientific and Technical Information of China (English)

    HOU Ming-Xiu; HE Kai-Hua; ZHENG Guang; HOU Shu-En

    2008-01-01

    The structural, electronic and optical properties of the monoclinic ZrO2 were studied by ab initio calculations based on the density functional theory and pseudopotential method. The calculated lattice parameters and band gap are in agreement with the experimental and other theo- retical values. The evolution of lattice parameters and electronic properties were illustrated under high pressure. Meanwhile, the optical properties, such as adsorption coefficients, imaginary part of dielectric function, and energy loss function, were investigated under both ambient and high pressures.

  10. Structural, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Qi-Jun, Liu; Fu-Sheng, Liu, E-mail: qijunliu@home.swjtu.edu.cn [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu (China); Zheng-Tang, Liu [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi' an, (China)

    2015-08-15

    Structural, elastic, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} at zero and high pressure have been investigated using the plane-wave ultrasoft pseudopotential method within the density-functional theory (DFT). The pressure dependences of structural parameters, elastic constants, mechanical properties, band gaps, and density of states of monoclinic N{sub 2}H{sub 5}N{sub 3} have been calculated and discussed. The obtained results show that monoclinic N{sub 2}H{sub 5}N{sub 3} is unstable at pressures exceeding the value 126.1 GPa. The ratio of B/G and the Cauchy’s pressure indicate that monoclinic N{sub 2}H{sub 5}N{sub 3} behaves in ductile nature with pressure ranging from 0 to 200 GPa. (author)

  11. Ultrasound assisted synthesis of monoclinic structured spindle BiVO4 particles with hollow structure and its photocatalytic property.

    Science.gov (United States)

    Liu, Wei; Cao, Lixin; Su, Ge; Liu, Haisong; Wang, Xiangfei; Zhang, Lan

    2010-04-01

    Bismuth vanadate (BiVO(4)) spindle particles with monoclinic scheelite structure have been successfully synthesized via a facile sonochemical method. The as-prepared BiVO(4) photocatalyst exhibited a hollow interior structure constructed from the self-assembly of cone shape primary nanocrystals. A possible oriented attachment growth mechanism has been proposed based on the results of time-dependent experiments, which indicates the formation of spindle particles is mainly attributed to the phase transformation procedure induced by ultrasound irradiation. A series of morphology evolutions of BiVO(4) from compact microspheres, to hollow microspheres, and then to spindle particles have been arrested in the process of sonochemical treatment. Optical absorption experiments revealed the BiVO(4) spindle had strong absorption in the visible light region. A much higher photocatalytic activity of these spindle particles was found in comparison with the SSR-BiVO(4) material for degradation of rhodamine-B under visible light irradiation, which may be ascribed to its special single-crystalline nanostructure.

  12. Electronic structure of ferromagnetic semiconductor material on the monoclinic and rhombohedral ordered double perovskites La{sub 2}FeCoO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Fuh, Huei-Ru; Chang, Ching-Ray [Department of Physics, National Taiwan University, Taipei 106, Taiwan (China); Graduate Institute of Applied Physics, National Taiwan University, Taipei 106, Taiwan (China); Weng, Ke-Chuan [Department of Physics, National Taiwan University, Taipei 106, Taiwan (China); Wang, Yin-Kuo, E-mail: kant@ntnu.edu.tw [Center for General Education and Department of Physics, National Taiwan Normal University, Taipei 106, Taiwan (China)

    2015-05-07

    Double perovskite La{sub 2}FeCoO{sub 6} with monoclinic structure and rhombohedra structure show as ferromagnetic semiconductor based on density functional theory calculation. The ferromagnetic semiconductor state can be well explained by the superexchange interaction. Moreover, the ferromagnetic semiconductor state remains under the generalized gradient approximation (GGA) and GGA plus onsite Coulomb interaction calculation.

  13. Template-Free Synthesis of Monoclinic BiVO4 with Porous Structure and Its High Photocatalytic Activity

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    Pengyu Dong

    2016-08-01

    Full Text Available Monoclinic BiVO4 photocatalysts with porous structures were synthesized by a two-step approach without assistance of any templates. The as-prepared samples were characterized by X-ray diffraction pattern (XRD, scanning electron microscopy (SEM, Brunauer–Emmett–Teller (BET, ultraviolet–visible (UV–vis diffuse reflectance spectroscopy (DRS, photocurrent responses, and electrochemical impedance spectra (EIS. It is found that the as-prepared BiVO4 samples had a porous structure with aperture diameter of 50–300 nm. Moreover, the BET specific surface area of the porous BiVO4-200 °C sample reaches up to 5.69 m2/g, which is much higher than that of the sample of BiVO4 particles without porous structure. Furthermore, a possible formation mechanism of BiVO4 with porous structure was proposed. With methylene blue (MB as a model compound, the photocatalytic oxidation of organic contaminants in aqueous solution was investigated under visible light irradiation. It is found that the porous BiVO4-200 °C sample exhibits the best photocatalytic activity, and the photocatalytic rate constant is about three times of that of the sample of BiVO4 particles without porous structure. In addition, the photocurrent responses and electrochemical impedance spectra strongly support this conclusion.

  14. Synthesis of monoclinic structured BiVO4 spindly microtubes in deep eutectic solvent and their application for dye degradation.

    Science.gov (United States)

    Liu, Wei; Yu, Yaqin; Cao, Lixin; Su, Ge; Liu, Xiaoyun; Zhang, Lan; Wang, Yonggang

    2010-09-15

    Monoclinic structured spindly bismuth vanadate microtubes were fabricated on a large scale by a simple ionothermal treatment in the environment-friendly green solvent of urea/choline chloride. The as-prepared samples were characterized by XRD, SEM, TEM, IR and their photocatalytic activity was evaluated by photocatalytic decolorization of rhodamine B aqueous solution under visible-light irradiation. As-obtained BiVO(4) microtubes exhibit the spindly shape with a side length of ca. 800 nm and a wall thickness of ca. 100 nm. The opening of these microtubes presents a saw-toothed structure, which is seldom in other tube-shaped materials. The formation mechanism of the spindly microtubes is ascribed to the complex cooperation of the reaction-crystallization process controlled by BiOCl and the nucleation-growth process of nanosheets induced by solvent molecules attached on the surface of microtubes. Such spindly microtubes exhibit much higher visible-light photocatalytic activity than that of bulk BiVO(4) prepared by solid-state reaction, possibly resulting from their large surface area and improved crystallinity.

  15. Electronic structure and magnetic properties of monoclinic β-Cu2V2O7 : A GGA+U study

    Science.gov (United States)

    Yashima, Masatomo; Suzuki, Ryosuke O.

    2009-03-01

    A first-principles study on monoclinic C2/c copper pyrovanadate β-Cu2V2O7 has been performed using the generalized gradient approximation (GGA) and GGA+U method. The optimized unit-cell parameters and atomic coordinates of β-Cu2V2O7 agree well with experimental data. The optimized crystal structure of β-Cu2V2O7 indicates the existence of one-dimensional -Cu-Cu-Cu-Cu- chains. The electronic structure and magnetic properties were evaluated by the GGA+U calculations, which indicate that the β-Cu2V2O7 is a semiconducting antiferromagnetic material with an indirect band gap and local magnetic moment per Cu atom of 0.73μB . The intrachain exchanges for short and long Cu-Cu couples are estimated to be 6.4 and 4.1 meV, respectively, while the calculated interchain exchange (2.1 meV) is smaller, which indicate the one-dimensional character. The top of the valence band is composed of V3d , O2p , and Cu3d electrons while the bottom of the conduction band is primarily composed of Cu3d electrons. Valence electron-density distribution map indicates the V-O and Cu-O covalent bonds. Calculated partial electronic density of states strongly suggests that the V-O and Cu-O covalent bonds are mainly attributed to the overlaps of V3d and O2p atomic orbitals and of Cu3d and O2p , respectively.

  16. Monoclinic 122-Type BaIr2Ge2 with a Channel Framework: A Structural Connection between Clathrate and Layered Compounds

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    Xin Gui

    2017-07-01

    Full Text Available A new 122-type phase, monoclinic BaIr2Ge2 is successfully synthesized by arc melting; X-ray diffraction and scanning electron microscopy are used to purify the phase and determine its crystal structure. BaIr2Ge2 adopts a clathrate-like channel framework structure of the monoclinic BaRh2Si2-type, with space group P21/c. Structural comparisons of clathrate, ThCr2Si2, CaBe2Ge2, and BaRh2Si2 structure types indicate that BaIr2Ge2 can be considered as an intermediate between clathrate and layered compounds. Magnetic measurements show it to be diamagnetic and non-superconducting down to 1.8 K. Different from many layered or clathrate compounds, monoclinic BaIr2Ge2 displays a metallic resistivity. Electronic structure calculations performed for BaIr2Ge2 support its observed structural stability and physical properties.

  17. Optical, structural and fluorescence properties of nanocrystalline cubic or monoclinic Eu:Lu{sub 2}O{sub 3} films prepared by pulsed laser deposition

    Energy Technology Data Exchange (ETDEWEB)

    Martinet, C. [Laboratoire de Physico-Chimie des Materiaux Luminescents, CNRS-Universite Lyon1, 10, rue Andre-Marie Ampere, 69622 Villeurbanne Cedex (France)]. E-mail: martinet@pcml.univ-lyon1.fr; Pillonnet, A. [Laboratoire de Physico-Chimie des Materiaux Luminescents, CNRS-Universite Lyon1, 10, rue Andre-Marie Ampere, 69622 Villeurbanne Cedex (France); Lancok, J. [Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 18221 Prague (Czech Republic); Garapon, C. [Laboratoire de Physico-Chimie des Materiaux Luminescents, CNRS-Universite Lyon1, 10, rue Andre-Marie Ampere, 69622 Villeurbanne Cedex (France)

    2007-10-15

    Eu{sup 3+}-doped lutetium oxide (Eu:Lu{sub 2}O{sub 3}) nanocrystalline films were grown on fused-silica substrates by pulsed laser deposition. Depending on deposition conditions (oxygen pressure, temperature and laser energy), the structure of the films changed from amorphous to crystalline and the cubic or monoclinic phases were obtained with varying preferential orientation and crystallite size. The monoclinic phase could be prepared for the first time at temperatures as low as 240 deg. C and in a narrow range of parameters. Although this phase has been previously reported for powder samples, it occurs only for high pressures and high temperatures preparation conditions. The refractive indices were measured by m-lines spectroscopy for both crystalline phases and their dispersion curve fitted by the Sellmeier expression. The specific Eu{sup 3+} fluorescence properties of the different phases, monoclinic and cubic, were registered and show modifications due to the disorder induced by the nanometric size of the crystallites, emphasised in particular by quasi-selective excitation in the charge transfer band.

  18. Monoclinic structure of hydroxylpyromorphite Pb10(PO4)6(OH)2 - hydroxylmimetite Pb10(AsO4)6(OH)2 solid solution series

    Science.gov (United States)

    Giera, Alicja; Manecki, Maciej; Borkiewicz, Olaf; Zelek, Sylwia; Rakovan, John; Bajda, Tomasz; Marchlewski, Tomasz

    2016-04-01

    Seven samples of hydroxyl analogues of pyromorphite-mimetite solid solutions series were synthesized from aqueous solutions at 80° C in a computer-controlled chemistate: 200 mL aqueous solutions of 0.05M Pb(NO3)2 and 0.03M KH2AsO4 and/or KH2PO4 were dosed with a 0.25 mL/min rate to a glass beaker, which initially contained 100 mL of distilled water. Constant pH of 8 was maintained using 2M KOH. The syntheses yielded homogeneous fine-grained white precipitates composition of which was close to theoretical Pb10[(PO4)6-x(AsO4)x](OH)2, where x = 0, 1, 2, 3, 4, 5, 6. High-resolution powder X-ray diffraction data were obtained in transmission geometry at the beamline 11-BM at the Advanced Photon Source (Argonne National Laboratory in Illinois, USA). The structure Rietveld refinements based on starting parameters of either hexagonal hydroxylpyromorphite or monoclinic mimetite-M were performed using GSAS+EXPGUI software. Apatite usually crystallizes in the hexagonal crystal system with the space group P63/m. For the first time, however, the lowering of the hexagonal to monoclinic crystal symmetry was observed in the hydroxyl variety of pyromorphite-mimetite solid solution series. This is indicated by better fitting of the modeled monoclinic structure to the experimental data. The same is not the case for analogous calcium hydroxylapatite series Ca5(PO4)3OH - Ca5(AsO4)3OH (Lee et al. 2009). Systematical linear increase of unit cell parameters is observed with As substitution from a=9.88, b=19.75, and c=7.43 for Pb10(PO4)6(OH)2 to a=10.23, b=20.32, and c=7.51 for Pb10(AsO4)6(OH)2. A strong pseudohexagonal character (γ ≈ 120° and b ≈ 2a) of the analyzed monoclinic phases was established. This work is partially funded by AGH research grant no 11.11.140.319 and partially by Polish NCN grant No 2011/01/M/ST10/06999. Lee Y.J., Stephens P.W., Tang Y., Li W., Philips B.L., Parise J.B., Reeder R.J., 2009. Arsenate substitution in hydroxylapatite: Structural characterization

  19. Triclinic-monoclinic-orthorhombic (T-M-O) structural transitions in phase diagram of FeVO4-CrVO4 solid solutions

    Science.gov (United States)

    Bera, Ganesh; Reddy, V. R.; Rambabu, P.; Mal, P.; Das, Pradip; Mohapatra, N.; Padmaja, G.; Turpu, G. R.

    2017-09-01

    Phase diagram of FeVO4-CrVO4 solid solutions pertinent with structural and magnetic phases is presented with unambiguous experimental evidences. Solid solutions Fe1-xCrxVO4 (0 ≤ x ≤ 1.0) were synthesized through the standard solid state route and studied by X-ray diffraction, scanning electron microscopy, energy dispersive spectra of X-rays, Raman spectroscopy, d.c. magnetization, and 57Fe Mössbauer spectroscopic studies. FeVO4 and CrVO4 were found to be in triclinic (P-1 space group) and orthorhombic structures (Cmcm space group), respectively. Cr incorporation into the FeVO4 lattice leads to the emergence of a new monoclinic phase dissimilar to the both end members of the solid solutions. In Fe1-xCrxVO4 up to x = 0.10, no discernible changes in the triclinic structure were found. A new structural monoclinic phase (C2/m space group) emerges within the triclinic phase at x = 0.125, and with the increase in Cr content, it gets stabilized with clear single phase signatures in the range of x = 0.175-0.25 as evidenced by the Rietveld analysis of the structures. Beyond x = 0.33, orthorhombic phase similar to CrVO4 (Cmcm space group) emerges and coexists with a monoclinic structure up to x = 0.85, which finally tends to stabilize in the range of x = 0.90-1.00. The Raman spectroscopic studies also confirm the structural transition. FeVO4 Raman spectra show the modes related to three nonequivalent V ions in the triclinic structure, where up to 42 Raman modes are observed in the present study. With the stabilization of structures having higher symmetry, the number of Raman modes decreases and the modes related to symmetry inequivalent sites collate into singular modes from the doublet structure. A systematic crossover from two magnetic transitions in FeVO4, at 21.5 K and 15.4 K to single magnetic transition in CrVO4, at 71 K (antiferromagnetic transition), is observed in magnetization studies. The intermediate solid solution with x = 0.15 shows two magnetic transitions

  20. High-pressure syntheses and crystal structures of monoclinic B-Ho{sub 2}O{sub 3} and orthorhombic HoGaO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Hering, Stefanie A. [Dept. Chemie und Biochemie, Ludwig-Maximilians-Univ. Muenchen (Germany); Huppertz, Hubert [Inst. fuer Allgemeine, Anorganische und Theoretische Chemie, Leopold-Franzens-Univ. Innsbruck (Austria)

    2009-09-15

    Monoclinic holmium sesquioxide B-Ho{sub 2}O{sub 3} and orthorhombic holmium orthogallate HoGaO{sub 3} were synthesized in a Walker-type multianvil apparatus under high-pressure / high-temperature conditions of 11.5 GPa / 1250 C and 7.5 GPa / 1250 C, respectively. Both crystal structures could be determined by single-crystal X-ray diffraction data, collected at r.t. The monoclinic holmium oxide crystallizes in the space group C2/m (Z = 6) with the parameters a = 1394.7(3), b = 350.83(7), c = 865.6(2) pm, {beta} = 100.23(3) . R1 = 0.0517, wR2 = 0.1130 (all data), and the orthorhombic compound HoGaO{sub 3} in Pnma (Z = 4) with the parameters a = 553.0(2), b = 753.6(2), c = 525.4(2) pm. R1 = 0.0222, and wR2 = 0.0303 (all data). (orig.)

  1. Pure monoclinic La(1-x)Eu(x)PO₄ micro-/nano-structures: fast synthesis, shape evolution and optical properties.

    Science.gov (United States)

    Chen, Huanhuan; Ni, Yonghong; Ma, Xiang; Hong, Jianming

    2014-08-15

    Rare-earth-doped LaPO4 crystals have been attracting considerable interest. In this work, we reported the fast syntheses of LaPO4 and Eu-doped LaPO4 crystals via a simple oil-bath route, employing La(NO3)3 and KH2PO4 as the original reactants, Eu2O3 as the dopant. The reaction was carried out in ethylene glycol system at 120°C for 30 min without any assistance of surfactants or templates. X-ray powder diffraction analyses showed that pure monoclinic LaPO4 form was obtained in the system without Eu(3+) ions, and the above phase was not changed after integrating Eu(3+) ions into LaPO4 matrix. However, electron microscopy observations discovered that the integration of Eu(3+) ions into LaPO4 matrix obviously changed the morphology and size of the final La(1-x)Eu(x)PO4 crystals. With the increase in Eu(3+) amount from 0 to 0.35, the shape of the final product varied from homogeneous egg-like nanospheroids, to irregular grains with microscales, and to homogeneous microspheroids. Also, the Eu(3+) ion content in La(1-x)Eu(x)PO4 markedly affected the photoluminescence properties of the final product. When x=0.2, the product exhibited the strongest PL emission.

  2. Crystal structure of monoclinic samarium and cubic europium sesquioxides and bound coherent neutron scattering lengths of the isotopes {sup 154}Sm and {sup 153}Eu

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    Kohlmann, Holger [Leipzig Univ. (Germany). Inst. of Inorganic Chemistry; Hein, Christina; Kautenburger, Ralf [Saarland Univ., Saarbruecken (Germany). Inorganic Solid State Chemistry; Hansen, Thomas C.; Ritter, Clemens [Institut Laue-Langevin, Grenoble (France); Doyle, Stephen [Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen (Germany). Inst. for Synchrotron Radiation (ISS)

    2016-11-01

    The crystal structures of monoclinic samarium and cubic europium sesquioxide, Sm{sub 2}O{sub 3} and Eu{sub 2}O{sub 3}, were reinvestigated by powder diffraction methods (laboratory X-ray, synchrotron, neutron). Rietveld analysis yields more precise structural parameters than previously known, especially for oxygen atoms. Interatomic distances d(Sm-O) in Sm{sub 2}O{sub 3} range from 226.3(4) to 275.9(2) pm [average 241.6(3) pm] for the monoclinic B type Sm{sub 2}O{sub 3} [space group C2/m, a = 1418.04(3) pm, b = 362.660(7) pm, c = 885.48(2) pm, β = 100.028(1) ], d(Eu-O) in Eu{sub 2}O{sub 3} from 229.9(2) to 238.8(2) pm for the cubic bixbyite (C) type [space group Ia anti 3, a = 1086.87(1) pm]. Neutron diffraction at 50 K and 2 K did not show any sign for magnetic ordering in Sm{sub 2}O{sub 3}. Isotopically enriched {sup 154}Sm{sub 2}O{sub 3} and {sup 153}Eu{sub 2}O{sub 3} were used for the neutron diffraction work because of the enormous absorption cross section of the natural isotopic mixtures for thermal neutrons. The isotopic purity was determined by inductively coupled plasma - mass spectrometry to be 98.9% for {sup 154}Sm and 99.8% for {sup 153}Eu. Advanced analysis of the neutron diffraction data suggest that the bound coherent scattering lengths of {sup 154}Sm and {sup 153}Eu need to be revised. We tentatively propose b{sub c}({sup 154}Sm) = 8.97(6) fm and b{sub c}({sup 153}Eu) = 8.85(3) fm for a neutron wavelength of 186.6 pm to be better values for these isotopes, showing up to 8% deviation from accepted literature values. It is shown that inaccurate scattering lengths may result in severe problems in crystal structure refinements causing erroneous structural details such as occupation parameters, which might be critically linked to physical properties like superconductivity in multinary oxides.

  3. Density functional theory insights into the structural stability and Li diffusion properties of monoclinic and orthorhombic Li2FeSiO4 cathodes

    Science.gov (United States)

    Lu, Xia; Chiu, Hsien-Chieh; Bevan, Kirk H.; Jiang, De-Tong; Zaghib, Karim; Demopoulos, George P.

    2016-06-01

    Lithium iron orthosilicate (Li2FeSiO4) is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced great challenges arising from significant structural complexity, including the disordered arrangement/orientation of Fe/Si tetrahedra, polytypes and its poorly understood Li storage and transport properties. In this context, ab-initio calculations are employed to investigate the phase stability and Li diffusion profiles of both monoclinic (P21) and orthorhombic (Pmn21) Li2FeSiO4 orthosilicates. The calculations demonstrate that formation of Lisbnd Fe antisites can induce a metastability competition between both phases, with neither dominating across nearly the entire discharging profile from Li2FeSiO4 through to LiFeSiO4. Furthermore, structural instability is shown to be a serious concern at discharge concentrations below LiFeSiO4 (1 Li extraction) due to the shared occupation of Li donated electrons with oxygen 2p orbitals - rather than the hypothesized transition to a tetravalent Fe4+ state. This finding is further supported by diffusion calculations that have determined a high activation energy barrier towards fast charging and rapid phase transitions. In summary, these theoretical results provide critical and timely insight into the structural dynamics of lithium iron orthosilicate, in pursuit of high energy density cathodes.

  4. Synthesis of monoclinic structured BiVO{sub 4} spindly microtubes in deep eutectic solvent and their application for dye degradation

    Energy Technology Data Exchange (ETDEWEB)

    Liu Wei, E-mail: weiliu@ouc.edu.cn [Institute of Materials Science and Engineering, Ocean University of China, Qingdao 266100 (China); Yu Yaqin; Cao Lixin; Su Ge; Liu Xiaoyun; Zhang Lan; Wang Yonggang [Institute of Materials Science and Engineering, Ocean University of China, Qingdao 266100 (China)

    2010-09-15

    Monoclinic structured spindly bismuth vanadate microtubes were fabricated on a large scale by a simple ionothermal treatment in the environment-friendly green solvent of urea/choline chloride. The as-prepared samples were characterized by XRD, SEM, TEM, IR and their photocatalytic activity was evaluated by photocatalytic decolorization of rhodamine B aqueous solution under visible-light irradiation. As-obtained BiVO{sub 4} microtubes exhibit the spindly shape with a side length of ca. 800 nm and a wall thickness of ca. 100 nm. The opening of these microtubes presents a saw-toothed structure, which is seldom in other tube-shaped materials. The formation mechanism of the spindly microtubes is ascribed to the complex cooperation of the reaction-crystallization process controlled by BiOCl and the nucleation-growth process of nanosheets induced by solvent molecules attached on the surface of microtubes. Such spindly microtubes exhibit much higher visible-light photocatalytic activity than that of bulk BiVO{sub 4} prepared by solid-state reaction, possibly resulting from their large surface area and improved crystallinity.

  5. A monoclinic polymorph of [(Z-N-(3-chlorophenyl-O-methylthiocarbamato-κS](triphenylphosphane-κPgold(I: crystal structure and Hirshfeld surface analysis

    Directory of Open Access Journals (Sweden)

    Chien Ing Yeo

    2016-08-01

    Full Text Available The title compound, [Au(C8H7ClNOS(C18H15P], is a monoclinic (P21/n, Z′ = 1; form β polymorph of the previously reported triclinic form (P-1, Z′ = 1; form α [Tadbuppa & Tiekink (2010. Acta Cryst. E66, m664]. The molecular structures of both forms feature an almost linear gold(I coordination geometry [P—Au—S = 175.62 (5° in the title polymorph], being coordinated by thiolate S and phosphane P atoms, a Z conformation about the C=N bond and an intramolecular Au...O contact. The major conformational difference relates to the relative orientations of the residues about the Au—S bond: the P—Au—S—C torsion angles are −8.4 (7 and 106.2 (7° in forms α and β, respectively. The molecular packing of form β features centrosymmetric aggregates sustained by aryl-C—H...O interactions, which are connected into a three-dimensional network by aryl-C—H...π contacts. The Hirshfeld analysis of forms α and β shows many similarities with the notable exception of the influence of C—H...O interactions in form β.

  6. Growth, structure, spectral properties and crystal-field analysis of monoclinic Nd:YNbO4 single crystal

    Science.gov (United States)

    Ding, Shoujun; Zhang, Qingli; Gao, Jinyun; Liu, Wenpeng; Luo, Jianqiao; Sun, Dunlu; Sun, Guihua; Wang, Xiaofei

    2016-12-01

    A Nd:YNbO4 single crystal was successfully grown by Czochralski (Cz) method, its structural and spectroscopic properties were investigated. The X-ray rocking curve of the (010) diffraction face of Nd:YNbO4 crystal was measured, the full width at half maximum (FWHM) of this diffraction peak is 0.05°, which indicates a high crystalline quality of the as-grown crystal. Its lattice parameters, atomic coordinates and so on were obtained by Rietvield refinement to X-ray diffraction data. According to the Archimedes drainage method, the crystal density of Nd:YNbO4 is calculated to be 5.4 g/cm3. The Mohr‧s hardness value along (010) face was determined to be 6.0. The transmission spectrum along (010) face at room temperature was recorded and the excitation and emission spectra at 8 K were measured. Photoluminescence peaks of Nd:YNbO4 were assigned, and the crystal-field splitting of Nd3+ in YNbO4 was obtained. The fluorescence lifetime of the 4F3/2→4I11/2 transition of Nd3+ in YNbO4 is fitted to be 152 μs These spectroscopic and energy splitting data give an important reference for the research of laser property of Nd:YNbO4 crystal.

  7. Growth, structure, spectral properties and crystal-field analysis of monoclinic Nd:YNbO{sub 4} single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Shoujun [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Key Laboratory of Photonic Devices and Materials, Hefei 230031 (China); University of Science and Technology of China, Hefei 230026 (China); Zhang, Qingli, E-mail: zql@aiofm.ac.cn [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Key Laboratory of Photonic Devices and Materials, Hefei 230031 (China); Gao, Jinyun; Liu, Wenpeng; Luo, Jianqiao; Sun, Dunlu; Sun, Guihua; Wang, Xiaofei [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Key Laboratory of Photonic Devices and Materials, Hefei 230031 (China)

    2016-12-15

    A Nd:YNbO{sub 4} single crystal was successfully grown by Czochralski (Cz) method, its structural and spectroscopic properties were investigated. The X-ray rocking curve of the (010) diffraction face of Nd:YNbO{sub 4} crystal was measured, the full width at half maximum (FWHM) of this diffraction peak is 0.05°, which indicates a high crystalline quality of the as-grown crystal. Its lattice parameters, atomic coordinates and so on were obtained by Rietvield refinement to X-ray diffraction data. According to the Archimedes drainage method, the crystal density of Nd:YNbO{sub 4} is calculated to be 5.4 g/cm{sup 3}. The Mohr′s hardness value along (010) face was determined to be 6.0. The transmission spectrum along (010) face at room temperature was recorded and the excitation and emission spectra at 8 K were measured. Photoluminescence peaks of Nd:YNbO{sub 4} were assigned, and the crystal-field splitting of Nd{sup 3+} in YNbO{sub 4} was obtained. The fluorescence lifetime of the {sup 4}F{sub 3/2}→{sup 4}I{sub 11/2} transition of Nd{sup 3+} in YNbO{sub 4} is fitted to be 152 μs These spectroscopic and energy splitting data give an important reference for the research of laser property of Nd:YNbO{sub 4} crystal.

  8. Monoclinic deformation of calcite crystals at ambient conditions

    Science.gov (United States)

    Przeniosło, R.; Fabrykiewicz, P.; Sosnowska, I.

    2016-09-01

    High resolution synchrotron radiation powder diffraction shows that the average crystal structure of calcite at ambient conditions is described with the trigonal space group R 3 bar c but there is a systematic hkl-dependent Bragg peak broadening. A modelling of this anisotropic peak broadening with the microstrain model from Stephens (1999) [15] is presented. The observed lattice parameters' correlations can be described by assuming a monoclinic-type deformation of calcite crystallites. A quantitative model of this monoclinic deformation observed at ambient conditions is described with the space group C 2 / c . The monoclinic unit cell suggested at ambient conditions is related with the monoclinic unit cell reported in calcite at high pressure (Merrill and Bassett (1975) [10]).

  9. Novel monoclinic zirconolite in Bi{sub 2}O{sub 3}–CuO–Ta{sub 2}O{sub 5} ternary system: Phase equilibria, structural and electrical properties

    Energy Technology Data Exchange (ETDEWEB)

    Tan, K.B., E-mail: tankb@science.upm.my [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Chon, M.P. [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Khaw, C.C. [Department of Mechanical and Material Engineering, Faculty of Engineering and Science, Universiti Tunku Abdul Rahman, 53300 Setapak, Kuala Lumpur (Malaysia); Zainal, Z.; Taufiq Yap, Y.H.; Tan, P.Y. [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia)

    2014-04-01

    Highlights: • Novel BCT monoclinic zirconolite phase was prepared through solid state reaction. • Comprehensive study of reaction mechanism was performed by careful firing control. • Qualitative structural and phase analyses were conducted. • Electrical response in broad range of temperature and frequency was investigated. - Abstract: Synthesis of novel monoclinic zirconolite, Bi{sub 1.92}Cu{sub 0.08}(Cu{sub 0.3}Ta{sub 0.7}){sub 2}O{sub 7.06} (β-BCT) using solid state reaction had been finalised at the firing temperature of 900 °C over 24 h. The X–ray diffraction pattern of β-BCT was fully indexed on a monoclinic symmetry, space group, C2/c with lattice constants, a = 13.1052 (8), b = 7.6749 (5), c = 12.162 (6), α = γ = 90° and β = 101.32° (1), respectively. The reaction mechanism study indicated phase formation was greatly influenced by the reaction between intermediate bismuth tantalate binary phases and CuO at elevated temperatures. β-BCT was thermally stable up to a temperature of 900 °C and contained spherulite grains with sizes ranging from 1 to 14 μm. Electrical properties of this material were characterised over a broad temperature range covering temperatures from 10 K to 874 K. At the temperature of 304 K, two semicircles were discernible in complex Cole–Cole plot showing an insulating grain boundary with C{sub gb} = 6.63 × 10{sup −9} F cm{sup −1} and a bulk response capacitance, C{sub b} = 6.74 × 10{sup −12} F cm{sup −1}. The Power law frequency-dependent ac conductivity of β-BCT was apparent in three frequency regimes; a low–frequency plateau regime, a high-frequency plateau regime and a dispersive regime taking place in the temperature range of 220–576 K. The frequency-dependent ac conductivity of β-BCT with increasing temperature was attributed to the thermal activated electrical conduction mechanism within the structure.

  10. Non-laminate Microstructures in Monoclinic-I Martensite

    CERN Document Server

    Chenchiah, Isaac Vikram

    2012-01-01

    We study the symmetrised rank-one convex hull of monoclinic-I martensite (a twelve-variant material) in the context of geometrically-linear elasticity. We show that this hull is strictly larger than the symmetrised lamination convex hull by constructing sets of T3s, which are (non-trivial) symmetrised rank-one convex hulls of 3-tuples of pairwise incompatible strains. Moreover we construct a five-dimensional continuum of T3s and show that its intersection with the boundary of the symmetrised rank-one convex hull is four-dimensional. Along the way we show that there is another kind of monoclinic-I martensite with qualitatively different semi-convex hulls which, so far as we know, has not been experimentally observed. Our strategy is to combine understanding of the algebraic structure of symmetrised rank-one convex cones with knowledge of the faceting structure of the convex polytope formed by the strains.

  11. Non-Laminate Microstructures in Monoclinic-I Martensite

    Science.gov (United States)

    Chenchiah, Isaac Vikram; Schlömerkemper, Anja

    2013-01-01

    We study the symmetrised rank-one convex hull of monoclinic-I martensite (a twelve-variant material) in the context of geometrically-linear elasticity. We construct sets of T 3s, which are (non-trivial) symmetrised rank-one convex hulls of three-tuples of pairwise incompatible strains. In addition, we construct a fivedimensional continuum of T 3s and show that its intersection with the boundary of the symmetrised rank-one convex hull is four-dimensional.We also show that there is another kind of monoclinic-I martensite with qualitatively different semi-convex hulls which, as far as we know, has not been experimentally observed. Our strategy is to combine understanding of the algebraic structure of symmetrised rank-one convex cones with knowledge of the faceting structure of the convex polytope formed by the strains.

  12. Identification of monoclinic θ-phase dispersoids in a 6061 aluminium alloy

    Science.gov (United States)

    Buchanan, Karl; Ribis, Joël; Garnier, Jérôme; Colas, Kimberly

    2016-04-01

    Intermetallic dispersoids play an important role in controlling the 6xxx alloy series' grain distribution and increasing the alloy's toughness. The dispersoid distribution in a 6061 aluminium alloy (Al-Mg-Si) was analysed by transmission electron microscopy, selected area diffraction and energy-dispersive X-ray spectroscopy. The dispersoids had three unique crystal structures: simple cubic ?, body-centred cubic ? and monoclinic (C2/m). While the SC and BCC dispersoids have been well characterized in the literature, a detailed analysis of monoclinic dispersoids has not been presented. Therefore, the current work discusses the chemical composition, crystal structure and morphology of the monoclinic dispersoids.

  13. Synthesis of monoclinic zinc diphosphide single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Mowles, T.A.

    1978-05-01

    Monoclinic zinc diphosphide is a cheap, plentiful, direct-gap semiconductor with an optimum transition energy for solar absorption. Single crystals were grown from the vapor to be evaluated as a new photovoltaic material. Monoclinic and tetragonal crystal formed within evacuated quartz ampules that were charged with zinc and excess phosphorous and heated in a temperature gradient to give phosphorous pressures from 0.07 to 8.5 atmospheres. The monoclinic form melts incongruently near 990/sup 0/C. The tetragonal form is metastable; its growth is enhanced by impurities but retarded by high phosphorous pressures. The mechanism of the synthesis indicates that a tightly-controlled vapor deposition is possible and that high-quality thin films should form at temperatures from 950 to 990/sup 0/C at pressures below 10 atmospheres. By a modification of the technique, sesquizinc phosphide single crystals were grown for comparison.

  14. Phase coexistence in ferroelectric solid solutions: Formation of monoclinic phase with enhanced piezoelectricity

    Directory of Open Access Journals (Sweden)

    Xiaoyan Lu

    2016-10-01

    Full Text Available Phase morphology and corresponding piezoelectricity in ferroelectric solid solutions were studied by using a phenomenological theory with the consideration of phase coexistence. Results have shown that phases with similar energy potentials can coexist, thus induce interfacial stresses which lead to the formation of adaptive monoclinic phases. A new tetragonal-like monoclinic to rhombohedral-like monoclinic phase transition was predicted in a shear stress state. Enhanced piezoelectricity can be achieved by manipulating the stress state close to a critical stress field. Phase coexistence is universal in ferroelectric solid solutions and may provide a way to optimize ultra-fine structures and proper stress states to achieve ultrahigh piezoelectricity.

  15. 2,3-Dibromo-3-phenylpropanoic acid: a monoclinic polymorph

    Directory of Open Access Journals (Sweden)

    Trent R. Howard

    2016-11-01

    Full Text Available Bromination of trans-cinnamic acid resulted in the formation of 2,3-dibromo-3-phenylpropanoic acid, C9H8Br2O2. Crystallization from ethanol–water (1:1 gave crystals of different shapes. One is in the form of rods, that crystallized as the orthorhombic polymorph (Pnma, and whose structure has been described [Thong et al. (2008. Acta Cryst. E64, o1946]. The other are thin plate-like crystals which are the monoclinic polymorph (P21/n. The structure of this monoclinic polymorph is similar to that of the orthorhombic polymorph; here the aliphatic C atoms are disordered over three sets of sites (occupancy ratio 0.5:0.25:0.25. In the crystal, molecules are linked by pairs of O—H...O hydrogen bonds, forming inversion dimers with an R22(8 ring motif. The dimers are linked by weak C—H...Br hydrogen bonds, forming chains propagating along the a-axis direction.

  16. 1-Nitro-4-(4-nitrophenoxybenzene: a second monoclinic polymorph

    Directory of Open Access Journals (Sweden)

    Arif Nadeem

    2013-12-01

    Full Text Available In the title compound, C12H8N2O5, the aromatic rings are inclined to one another by 56.14 (7°. The nitro groups are inclined by to the benzene rings to which they are attached by 3.86 (17 and 9.65 (15°. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a three-dimensional structure. The title compound is a new monoclinic polymorph, crystallizing in space group P21/c. The first polymorph crystallized in space group C2/c and the molecule possesses twofold rotation symmetry. Two low-temperature structures of this polymorph (150 K and 100 K, respectively have been reported [Meciarova et al. (2004. Private Communication (refcode IXOGAD. CCDC, Cambridge, England, and Dey & Desiraju (2005. Chem. Commun. pp. 2486–2488].

  17. 2-(4-Fluorobenzylidenepropanedinitrile: monoclinic polymorph

    Directory of Open Access Journals (Sweden)

    Ahmed M. El-Agrody

    2013-04-01

    Full Text Available The title compound, C10H5FN2, is a monoclinic (P21/c polymorph of the previously reported triclinic (P-1 form [Antipin et al. (2003. J. Mol. Struct. 650, 1–20]. The 13 non-H atoms in the title polymorph are almost coplanar (r.m.s. deviation = 0.020 Å; a small twist between the fluorobenzene and dinitrile groups [C—C—C—C torsion angle = 175.49 (16°] is evident in the triclinic polymorph. In the crystal, C—H...N interactions lead to supramolecular layers parallel to (-101; these are connected by C—F...π interactions.

  18. Post-patterning of an electronic homojunction in atomically thin monoclinic MoTe2

    Science.gov (United States)

    Kim, Sera; Kim, Jung Ho; Kim, Dohyun; Hwang, Geunwoo; Baik, Jaeyoon; Yang, Heejun; Cho, Suyeon

    2017-06-01

    Monoclinic group 6 transition metal dichalcogenides (TMDs) have been extensively studied for their intriguing 2D physics (e.g. spin Hall insulator) as well as for ohmic homojunction contacts in 2D device applications. A critical prerequisite for those applications is thickness control of the monoclinic 2D materials, which allows subtle engineering of the topological states or electronic bandgaps. Local thickness control enables the realization of clean homojunctions between different electronic states, and novel device operation in a single material. However, conventional fabrication processes, including chemical methods, typically produce non-homogeneous and relatively thick monoclinic TMDs, due to their distorted octahedral structures. Here, we report on a post-patterning technique using laser-irradiation to fabricate homojunctions between two different thickness areas in monoclinic MoTe2. A thickness-dependent electronic change from a metallic to semiconducting state, resulting in an electronic homojunction, was realized by the optical patterning of pristine MoTe2 flakes, and a pre-patterned device channel of monoclinic MoTe2 with a thickness-resolution of 5 nm. Our work provides insight on an optical post-process method for controlling thickness, as a promising approach for fabricating impurity-free 2D TMDs homojunction devices.

  19. Monoclinic zirconia distributions in plasma-sprayed thermal barrier coatings

    Science.gov (United States)

    Lance, M. J.; Haynes, J. A.; Ferber, M. K.; Cannon, W. R.

    2000-03-01

    Phase composition in an air plasma-sprayed Y2O3-stabilized ZrO2 (YSZ) top coating of a thermal barrier coating (TBC) system was characterized. Both the bulk phase content and localized pockets of monoclinic zirconia were measured with Raman spectroscopy. The starting powder consisted of ˜15 vol.% monoclinic zirconia, which decreased to ˜2 vol.% in the as-sprayed coating. Monoclinic zirconia was concentrated in porous pockets that were evenly distributed throughout the TBC. The pockets resulted from the presence of unmelted granules in the starting powder. The potential effect of the distributed monoclinic pockets on TBC performance is discussed.

  20. Bis[2-(hydroxyiminomethylphenolato]nickel(II: a second monoclinic polymorph

    Directory of Open Access Journals (Sweden)

    Julia A. Rusanova

    2011-02-01

    Full Text Available The title compound, [Ni(C7H6NO22], (I, is a second monoclinic polymorph of the compound, (II, reported by Srivastava et al. [Acta Cryst. (1967, 22, 922] and Mereiter [Private communication (2002 CCDC refcode NISALO01]. The bond lengths and angles are similar in both structures. The molecule in both structures lies on a crystallographic inversion center and both have an internal hydrogen bond. The title compound crystallizes in the space group P21/c (Z = 2, whereas compound (II is in the space group P21/n (Z = 2 with a similar cell volume but different cell parameters. In both polymorphs, molecules are arranged in the layers but in contrast to the previously published compound (II where the dihedral angle between the layers is 86.3°, in the title polymorph the same dihedral angle is 29.4°. The structure of (I is stabilized by strong intramolecular O—H...O hydrogen bonding between the O—H group and the phenolate O atom.

  1. Strong Bilayer Coupling Induced by the Symmetry Breaking in the Monoclinic Phase of BiS2-Based Superconductors

    Science.gov (United States)

    Ochi, Masayuki; Akashi, Ryosuke; Kuroki, Kazuhiko

    2016-09-01

    We perform first-principles band structure calculations for the tetragonal and monoclinic structures of LaO0.5F0.5BiS2. We find that the Bi 6px,y bands on two BiS2 layers exhibit a sizable splitting at the X = (π ,0,0) and several other k-points for the monoclinic structure. We show that this feature originates from the inter-BiS2 layer coupling strongly enhanced by the symmetry breaking of the crystal structure. The Fermi surface also shows a large splitting and becomes anisotropic with respect to the kx- and ky-directions in the monoclinic structure, whereas it remains almost flat with respect to the kz-direction.

  2. What causes the Besnus transition in monoclinic pyrrhotite?

    Science.gov (United States)

    Gehring, A. U.; Koulialias, D.; Löffler, J. F.; Charilaou, M.

    2016-12-01

    Monoclinic 4C pyrrhotite (ideal formula Fe7S8) is a major magnetic remanence carrier in the Earth's crust and in extraterrestrial materials. Because of its low-temperature magnetic transition around 30 K also known as Besnus transition, this mineral phase is easily detectable in rock samples. An intrinsic origin of the Besnus transition due to a crystallographic change similar to that in the Verwey transition has generally been postulated (1). Although the physical properties of pyrrhotite have intensively been studied, the physics behind the pronounced change in magnetization at the low-temperature transition is still unresolved. To address this question we performed structural and magnetic analyses on a natural pyrrhotite single crystal (Fe6.6S8) from Auerbach, Germany (2,3). Chemical analysis, X-ray diffractometry and transmission electron microscopy show that this pyrrhotite consists of an intergrowth of 4C and an incommensurate 5C* superstructure that are polymorphs with different vacancy distributions. The occurrence of two superstructures is magnetically confirmed by symmetric inflection points in the hysteresis measurements above the transition at about 30 K. The disappearance of the inflection points and the associated change of the hysteresis parameters indicate that the two superstructures become embedded to form a unitary magnetic anisotropy system at the transition. This embedding of the 5C* into the 4C pyrrhotite at about 30 K is directly visible by the occurrence of additional 4-fold and 12-fold symmetry terms in magnetic anisotropy and anisotropic magnetic resistivity mesarurements, respectively. From this it follows that the Besnus transition in monoclinic pyrrhotite is an extrinsic magnetic phenomenon with respect to the 4C superstructure, i.e., a coupling effect, and therefore the physics behind it is in fact different from that of the well-known Verwey transition. (1) Rochette et al., The IRM Quarterly, 21, 1 (2011); (2) Charilaou et al., J

  3. Proton ordering in tetragonal and monoclinic H2O ice

    CERN Document Server

    Yen, Fei; Berlie, Adam; Liu, Xiaodi; Goncharov, Alexander F

    2015-01-01

    H2O ice remains one of the most enigmatic materials as its phase diagram reveals up to sixteen solid phases. While the crystal structure of these phases has been determined, the phase boundaries and mechanisms of formation of the proton-ordered phases remain unclear. From high precision measurements of the complex dielectric constant, we probe directly the degree of ordering of the protons in H2O tetragonal ice III and monoclinic ice V down to 80 K. A broadened first-order phase transition is found to occur near 202 K we attribute to a quenched disorder of the protons which causes a continuous disordering of the protons during cooling and metastable behavior. At 126 K the protons in ice III become fully ordered, and for the case of ice V becoming fully ordered at 113 K forming ice XIII. Two triple points are proposed to exist: one at 0.35 GPa and 126 K where ices III, IX and V coexist; and another at 0.35 GPa and 113 K where ices V, IX and XIII coexist. Our findings unravel the underlying mechanism driving th...

  4. Evidence for photo-induced monoclinic metallic VO{sub 2} under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Hsieh, Wen-Pin, E-mail: wphsieh@stanford.edu; Mao, Wendy L. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305 (United States); Trigo, Mariano [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Reis, David A. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Photon Science and Applied Physics, Stanford University, Stanford, California 94305 (United States); Andrea Artioli, Gianluca; Malavasi, Lorenzo [Dipartimento di Chimica, Sezione di Chimica Fisica, INSTM (UdR Pavia), Università di Pavia, Viale Taramelli 16, 27100 Pavia (Italy)

    2014-01-13

    We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M{sub 1})-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M{sub 1}) phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions.

  5. Seismic Data Interpretation: A Case Study of Southern Sindh Monocline, Lower Indus Basin, Pakistan

    Directory of Open Access Journals (Sweden)

    Shabeer Ahmed Abbasi

    2015-04-01

    Full Text Available The Sindh monocline in Lower Indus Basin is an important oil and gas producing area of Pakistan where a large number of oil, gas and condensate fields have been discovered from structural traps. This research involves the interpretation of stratigraphic and structural styles of Sindh Monocline using 2D (Two-Dimensional seismic reflection and well log. Four reflectors of different formations have been marked and were named as Reflector-1 as of Khadro Formation, Reflector-2 as Upper Goru Member, Reflector-3 as Lower Goru Formation and Reflector-4 as Chiltan Limestone. The average depth of Khadro Formation was marked at 449.0m, Upper Goru Member at 968m, Lower Goru Formation at 1938m and Chiltan Limestone at 2943m. Faults were marked on seismic sections which collectively form horsts and grabens which is the evidence of extensional tectonic in the area. Seismic interpretation was carried out through window based Kingdom Software

  6. Critical Role of Monoclinic Polarization Rotation in High-Performance Perovskite Piezoelectric Materials

    Science.gov (United States)

    Liu, Hui; Chen, Jun; Fan, Longlong; Ren, Yang; Pan, Zhao; Lalitha, K. V.; Rödel, Jürgen; Xing, Xianran

    2017-07-01

    High-performance piezoelectric materials constantly attract interest for both technological applications and fundamental research. The understanding of the origin of the high-performance piezoelectric property remains a challenge mainly due to the lack of direct experimental evidence. We perform in situ high-energy x-ray diffraction combined with 2D geometry scattering technology to reveal the underlying mechanism for the perovskite-type lead-based high-performance piezoelectric materials. The direct structural evidence reveals that the electric-field-driven continuous polarization rotation within the monoclinic plane plays a critical role to achieve the giant piezoelectric response. An intrinsic relationship between the crystal structure and piezoelectric performance in perovskite ferroelectrics has been established: A strong tendency of electric-field-driven polarization rotation generates peak piezoelectric performance and vice versa. Furthermore, the monoclinic MA structure is the key feature to superior piezoelectric properties as compared to other structures such as monoclinic MB , rhombohedral, and tetragonal. A high piezoelectric response originates from intrinsic lattice strain, but little from extrinsic domain switching. The present results will facilitate designing high-performance perovskite piezoelectric materials by enhancing the intrinsic lattice contribution with easy and continuous polarization rotation.

  7. Fabrication and photoelectrocatalytic properties of nanocrystalline monoclinic BiVO4 thin-film electrode.

    Science.gov (United States)

    Zhou, Bin; Qu, Jiuhui; Zhao, Xu; Liu, Huijuan

    2011-01-01

    Monoclinic bismuth vanadate (BiVO4) thin film was fabricated on indium-tin oxide glass from an amorphous heteronuclear complex via dip-coating. After annealation at 400, 500, and 600 degrees C, the thin films were characterized by X-ray diffraction, field emission scanning electron microscopy, X-ray photoelectron spectroscopy, and UV-Vis spectrophotometry. The BiVO4 particles on the ITO glass surface had a monoclinic structure. The UV-Visible diffuse reflection spectra showed the BiVO4 thin film had photoabsorption properties, with a band gap around 2.5 eV. In addition, the thin film showed high visible photocatalytic activities towards 2,4-dichlorophenol and Bisphenol A degradation under visible light irradiation (lambda > 420 nm). Over 90% of the two organic pollutants were removed in 5 hr. A possible degradation mechanism of 2,4-dichlorophenol were also studied.

  8. Fabrication and photoelectrocatalytic properties of nanocrystalline monoclinic BiVO4 thin-film electrode

    Institute of Scientific and Technical Information of China (English)

    Bin Zhou; Jiuhui Qu; Xu Zhao; Huijuan Liu

    2011-01-01

    Monoclinic bismuth vanadate (BiVO4) thin film was fabricated on indium-tin oxide glass from an amorphous heteronuclear complex via dip-coating.After annealation at 400, 500, and 600℃, the thin films were characterized by X-ray diffraction, field emission scanning electron microscopy, X-ray photoelectron spectroscopy, and UV-Vis spectrophotometry.The BiVO4 particles on the ITO glass surface had a monoclinic structure.The UV-Visible diffuse reflection spectra showed the BiVO4 thin film had photoabsorption properties, with a band gap around 2.5 eV.In addition, the thin film showed high visible photocatalytic activities towards 2,4-dichiorophenol and Bisphenol A degradation under visible light irradiation (λ.> 420 nm).Over 90% of the two organic pollutants were removed in 5 hr.A possible degradation mechanism of 2,4-dichlorophenol were also studied.

  9. Prediction of a novel monoclinic carbon allotrope

    Science.gov (United States)

    Amsler, Maximilian; Flores-Livas, José A.; Marques, Miguel A. L.; Botti, Silvana; Goedecker, Stefan

    2013-09-01

    A novel allotrope of carbon with P2/ m symmetry was identified during an ab initio minima-hopping structural search which we call M10-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa and consists purely of s p 3 bonds. It has a high bulk modulus and is almost as hard as diamond. A comparison of the simulated X-ray diffraction pattern shows a good agreement with experimental results from cold compressed graphite.

  10. Metastable monoclinic ZnMoO4: hydrothermal synthesis, optical properties and photocatalytic performance.

    Science.gov (United States)

    Lv, Li; Tong, Wenming; Zhang, Yanbing; Su, Yiguo; Wang, Xiaojing

    2011-11-01

    Metastable monoclinic ZnMoO4 was successfully synthesized via a hydrothermal route with variation of reaction temperatures and time at pH value of 5.7. Systematic sample characterizations were carried out, including X-ray powder diffraction, scanning electron microscopy, Fourier transformed infrared spectra, UV-visible diffuse reflectance spectra, and photoluminescence spectra. The results show that all as-prepared ZnMoO4 samples were demonstrated to crystallize in a pure-phase of monoclinic wolframite structure. All samples were formed in plate-like morphology. Six IR active vibrational bands were observed in the wave number range of 400-900 cm(-1). The band gap of as-prepared ZnMoO4 was estimated to be 2.86 eV by Tauc equation. Photoluminescence measurement indicates that as-prepared ZnMoO4 exhibits a broad blue-green emission under excitation wavelength of 280 nm at room temperature. Photocatalytic activity of as-prepared ZnMoO4 was examined by monitoring the degradation of methyl orange dye in an aqueous solution under UV radiation of 365 nm. The as-prepared ZnMoO4 obtained at 180 degrees C for 40 h showed the best photocatalytic activity with completing degradation of MO in irradiation time of 120 min. Consequently, monoclinic ZnMoO4 proved to be an efficient near visible light photocatalyst.

  11. Stability of the monoclinic phase in the ferroelectric perovskite PbZr1-xTixO3

    NARCIS (Netherlands)

    Noheda, B.; Cox, D.E.; Shirane, G.; Guo, R.; Jones, B.; Cross, L.E.

    2000-01-01

    Recent structural studies of ferroelectric PbZr1-xTixO3 (PZT) with x=0.48, have revealed a monoclinic phase in the vicinity of the morphotropic phase boundary (MPB), previously regarded as the boundary separating the rhombohedral and tetragonal regions of the PZT phase diagram. In the present paper,

  12. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO 2 Nanowires

    KAUST Repository

    Asayesh-Ardakani, Hasti

    2015-10-12

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WVO nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122¯) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  13. Solid State Synthesis and Properties of Monoclinic Celsian

    Science.gov (United States)

    Bansal, Narottam P.

    1996-01-01

    Monoclinic celsian of Ba(0.75)Sr(0.25)Al2Si2O8 (BSAS-1) and B(0.85)Sr(O.15)Al2Si2O8 (BSAS-2) compositions have been synthesized from metal carbonates and oxides by solid state reaction. A mixture of BaCO3, SrCO3, Al2O3, and SiO2 powders was precalcined at approx. 900-940 C to decompose the carbonates followed by hot pressing at approx. 1300 C. The hot pressed BSAS-1 material was almost fully dense and contained the monoclinic celsian phase, with complete absence of the undesirable hexacelsian as indicated by x-ray diffraction. In contrast, a small fraction of hexacelsian was still present in hot pressed BSAS-2. However, on further heat treatment at 1200 C for 24 h, the hexacelsian phase was completely eliminated. The average linear thermal expansion coefficients of BSAS-1 and BSAS-2 compositions, having the monoclinic celsian phase, were measured to be 5.28 x 10(exp -6)/deg C and 5.15 x 10(exp -6)/deg C, respectively from room temperature to 1200 C. The hot pressed BSAS-1 celsian showed room temperature flexural strength of 131 MPa, elastic modulus of 96 GPa and was stable in air up to temperatures as high as approx. 1500 C.

  14. Template-Engaged In Situ Synthesis of Carbon-Doped Monoclinic Mesoporous BiVO4: Photocatalytic Treatment of Rhodamine B

    Science.gov (United States)

    Yao, Mingming; Gan, Lihua; Liu, Mingxian; Tripathi, Pranav K.; Liu, Yafei; Hu, Zhonghua

    2015-06-01

    In this paper, carbon-doped monoclinic scheelite mesoporous bismuth vanadate was synthesized through template-engaged in situ method. The bismuth nitrate pentahydrate and ammonia metavanadate were used as bismuth and vanadium precursors, respectively, glucose as carbon source, and mesoporous SiO2 aerogel as a hard template. Carbon-doped monoclinic mesoporous BiVO4 were obtained by heat treatment of BiVO4/glucose/template to carbonize glucose and form monoclinic crystal, followed by etching with NaOH solution to remove the SiO2 template. The samples were characterized by x-ray diffraction, N2 adsorption and desorption, UV-visible spectroscopy, Energy dispersive spectrometry, Raman spectroscopy, and Transmission electron microscopy. It was found that the sample with a carbon content of 0.5 wt.% possesses a specific surface area of 10.2 m2/g and has mesoporous structure with the most probable pore size of 13.9 nm. The band gap of carbon-doped monoclinic mesoporous BiVO4 was estimated to be 2.33 eV, indicating the superior photocatalytic activity under visible light. The photocatalytic efficiency of carbon-doped monoclinic mesoporous BiVO4 for the degradation of Rhodamine B under visible light (λ > 400 nm) in 120 min reaches 98.7%, Besides, the carbon-doped monoclinic mesoporous BiVO4 photocatalyst still showed high stability: 85% for Rhodamine B degradation after ten recycles.

  15. Thermal Hydrolysis Synthesis and Characterization of Monoclinic Metahewettite CaV6O16•3H2O

    Institute of Scientific and Technical Information of China (English)

    LI Lanjie; ZHENG Shili; WANG Shaona; DU Hao; ZHANG Yi

    2014-01-01

    Monoclinic metahewettite CaV6O16•3H2O has been fabricated via thermal hydrolysis of calcium vanadate (Ca10V6O25). High purity calcium vanadate precipitate, featuring column structure with surface area of 8.61 m2/g, can be obtained by reacting sodium orthovanadate (Na3VO4) with calcium oxide at 90℃for 2 h. By acidification of calcium vanadate in hot water at pH of 1.0-3.0, the monoclinic metahewettite crystals with uniform particle distribution, layered structure and nonporous structure can be fabricated. With the well crystallized layered structure, CaV6O16•3H2O may be a potential cathode material for secondary batteries as well as super capacitor materials.

  16. Seismic transpressive basement faults and monocline development in a foreland basin (Eastern Guadalquivir, SE Spain)

    Science.gov (United States)

    Pedrera, A.; Ruiz-Constán, A.; Marín-Lechado, C.; Galindo-Zaldívar, J.; González, A.; Peláez, J. A.

    2013-12-01

    We examine the late Tortonian to present-day deformation of an active seismic sector of the eastern Iberian foreland basement of the Betic Cordillera, in southern Spain. Transpressive faults affecting Paleozoic basement offset up to Triassic rocks. Late Triassic clays and evaporites constitute a décollement level decoupling the basement rocks and a ~100 m thick cover of Jurassic carbonates. Monoclines trending NE-SW to ENE-WSW deform the Jurassic cover driven by the propagation of high-angle transpressive right-lateral basement faults. They favor the migration of clays and evaporites toward the propagated fault tip, i.e., the core of the anticline, resulting in fluid overpressure, fluid flow, and precipitation of fibrous gypsum parallel to a vertical σ3. The overall geometry of the studied monoclines, as well as the intense deformation within the clays and evaporites, reproduces three-layer discrete element models entailing a weak middle unit sandwiched between strong layers. Late Tortonian syn-folding sediments recorded the initial stages of the fault-propagation folding. Equivalent unexposed transpressive structures and associated monoclines reactivated under the present-day NW-SE convergence are recognized and analyzed in the Sabiote-Torreperogil region, using seismic reflection, gravity, and borehole data. A seismic series of more than 2100 low-magnitude earthquakes was recorded within a very limited area of the basement of this sector from October 2012 to May 2013. Seismic activity within a major NE-SW trending transpressive basement fault plane stimulated rupture along a subsidiary E-W (~N95°E) strike-slip relay fault. The biggest event (mbLg 3.9, MW 3.7) occurred at the junction between them in a transpressive relay sector.

  17. Synthesis and characterization of monoclinic TiO2 nanosheets

    Institute of Scientific and Technical Information of China (English)

    WU Yu; XU Boqing

    2005-01-01

    A novel two-step method for the synthesis of monoclinic titanium oxide (i.e. TiO2(B)) nanosheets is presented in this report. The method is featured by two steps: 1) synthesis of hydrogen titanate nanosheets, followed by 2) calcination of the titanate nanosheets at elevated temperatures. The hydrogen titanate nanosheets were prepared first by autoclaving anatase TiO2 powders, obtained by air calcining an ethanol-gel of Ti(OH)4 at 500℃, in aqueous NaOH (10 mol/L) at 150―200℃, and then by washing with hydrochloric acid under supersonic irradiation. While sizes of the nanosheets were found to increase with increasing the temperature of the hydrothermal treatment, the calcination at 400―500℃ of the hydrogen titanate nanosheets that were synthesized at higher autoclaving temperatures (180―200℃) produced monoclinic TiO2 nanosheets with a uniform morphology. By contrast, the same calcination of the titanate nanosheets synthesized at the autoclaving temperature 180℃ led to anatase TiO2 nanoparticles.

  18. Dynamic Heterogeneity In The Monoclinic Phase Of CCl$_4$

    CERN Document Server

    Caballero, Nirvana B; Carignano, Marcelo; Serra, Pablo

    2016-01-01

    Carbon tetrachloride (CCl$_4$) is one of the simplest compounds having a translationally stable monoclinic phase while exhibiting a rich rotational dynamics below 226 K. Recent nuclear quadrupolar resonance (NQR) experiments revealed that the dynamics of CCl$_4$ is similar to that of the other members of the isostructural series CBr$_{n}$Cl$_{4-n}$, suggesting that the universal relaxation features of canonical glasses such as $\\alpha$- and $\\beta$-relaxation are also present in non-glass formers. Using molecular dynamics (MD) simulations we studied the rotational dynamics in the monoclinic phase of CCl$_4$. The molecules undergo $C3$ type jump-like rotations around each one of the four C-Cl bonds. The rotational dynamics is very well described with a master equation using as the only input the rotational rates measured from the simulated trajectories. It is found that the heterogeneous dynamics emerges from faster and slower modes associated with different rotational axes, which have fixed orientations relat...

  19. 1-Nitro-4-(4-nitro-phen-oxy)benzene: a second monoclinic polymorph.

    Science.gov (United States)

    Naz, Mehwish; Akhter, Zareen; McKee, Vickie; Nadeem, Arif

    2013-11-01

    In the title compound, C12H8N2O5, the aromatic rings are inclined to one another by 56.14 (7)°. The nitro groups are inclined by to the benzene rings to which they are attached by 3.86 (17) and 9.65 (15)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional structure. The title compound is a new monoclinic polymorph, crystallizing in space group P21/c. The first polymorph crystallized in space group C2/c and the mol-ecule possesses twofold rotation symmetry. Two low-temperature structures of this polymorph (150 K and 100 K, respectively) have been reported [Meciarova et al. (2004). Private Communication (refcode IXOGAD). CCDC, Cambridge, England, and Dey & Desiraju (2005). Chem. Commun. pp. 2486-2488].

  20. A monoclinic polymorph of 2-(4-nitrophenylacetic acid

    Directory of Open Access Journals (Sweden)

    Alan R. Kennedy

    2016-12-01

    Full Text Available A new monoclinic form of 4-nitrophenylacetic acid, C8H7NO4, (I, differs from the known orthorhombic form both in its molecular conformation and in its intermolecular contacts. The conformation is different as the plane of the carboxylic acid group in (I is more nearly perpendicular to the plane of the aromatic ring [dihedral angle = 86.9 (3°] than in the previous form (74.5°. Both polymorphs display hydrogen-bonded R22(8 carboxylic acid dimeric pairs, but in (I, neighbouring dimers interact through nitro–nitro N...O dipole–dipole contacts rather than the nitro–carbonyl contacts found in the orthorhombic form.

  1. Monoclinic polymorph of poly[aqua(μ4-hydrogen tartratosodium

    Directory of Open Access Journals (Sweden)

    Mohammad T. M. Al-Dajani

    2010-02-01

    Full Text Available A monoclinic polymorph of the title compound, [Na(C4H5O6(H2O]n, is reported and complements an orthorhombic form [Kubozono, Hirano, Nagasawa, Maeda & Kashino (1993. Bull. Chem. Soc. Jpn, 66, 2166–2173]. The asymmetric unit contains a hydrogen tartrate anion, an Na+ cation and a water molecule. The Na+ ion is surrounded by seven O atoms derived from one independent and three symmetry-related hydrogen tartrate anions, and a water molecule, forming a distorted pentagonal–bipyramidal geometry. Independent units are linked via a pair of intermolecular bifurcated O—H...O acceptor bonds, generating an R21(6 ring motif to form polymeric two-dimensional arrays parallel to the (100 plane. In the crystal packing, the arrays are linked by adjacent ring motifs, together with additional intermolecular O—H...O interactions, into a three-dimensional network.

  2. THE MONOCLINIC PHASE IN PZT: NEW LIGHT ON MORPHOTROPIC PHASE BOUNDARIES

    Energy Technology Data Exchange (ETDEWEB)

    NOHEDA,B.; GONZALO,J.A.; GUO,R.; PARK,S.E.; CROSS,L.E.; COX,D.E.; SHIRANE,G.

    2000-03-09

    A summary of the work recently carried out on the morphotropic phase boundary (MPB) of PZT is presented. By means of x-ray powder diffraction on ceramic samples of excellent quality, the MPB has been successfully characterized by changing temperature in a series of closely spaced compositions. As a result, an unexpected monoclinic phase has been found to exist in between the well-known tetragonal and rhombohedral PZT phases. A detailed structural analysis, together with the investigation of the field effect in this region of compositions, have led to an important advance in understanding the mechanisms responsible for the physical properties of PZT as well as other piezoelectric materials with similar morphotropic phase boundaries.

  3. Unexpected origin of magnetism in monoclinic Nb12O29 from first-principles calculations

    NARCIS (Netherlands)

    Fang, C. M.; Van Huis, M. A.; Xu, Q.; Cava, R. J.; Zandbergen, H. W.

    2015-01-01

    Nb12O29 is a 4d transition metal oxide that occurs in two forms with different symmetries, monoclinic (m) and orthorhombic (o). The monoclinic form has unusual magnetic properties; below a temperature of 12 K, it exhibits both metallic conductivity and antiferromagnetic ordering. Here, first-princip

  4. Low-temperature magnetic properties of monoclinic pyrrhotite with particular relevance to the Besnus transition

    Science.gov (United States)

    Volk, Michael W. R.; Gilder, Stuart A.; Feinberg, Joshua M.

    2016-12-01

    Monoclinic pyrrhotite (Fe7S8) owes its ferrimagnetism to an ordered array of Fe vacancies. Its magnetic properties change markedly around 30 K, in what is known as the Besnus transition. Plausible explanations for the Besnus transition are either due to changes in crystalline anisotropy from a transformation in crystal symmetry or from the establishment of a two-phase system with magnetic interaction between the two phases. To help resolve this discrepancy, we measured hysteresis loops every 5° and backfield curves every 10° in the basal plane of an oriented single crystal of monoclinic pyrrhotite at 300 K and every 2 K from 50 K through the Besnus transition until 20 K. Between 50 and 30 K, hysteresis loops possess double inflections between crystallographic a-axes and only a single inflection parallel to the a-axes. Magnetization energy calculations and relative differences of the loops show a sixfold symmetry in this temperature range. We propose that the inflections stem from magnetic axis switching, which is both field and temperature dependent, in a manner somewhat analogous to an isotropic point where magnetocrystalline constants change their sign. The Besnus transition is best characterized by changes in magnetic remanence and coercivity over a 6° temperature span (28-34 K) with a maximum rate of change at 30 K. A surprising yet puzzling finding is that the coercivity ratio becomes less than unity below the transition when fourfold symmetry arises. Because the changes in magnetic parameters are linked to the crystal structure, we conclude the Besnus transition owes its origin to a distortion of the crystallographic axes below 30 K rather than an apparition of a two-phase system. An isothermal magnetization of natural pyrrhotite cycled from room temperature to successively lower temperatures through the Besnus transition decreases 2-4 times less than equivalent grain sizes of magnetite, with less than a 10 per cent loss in remanence between 300 and 150 K

  5. A Comparative Structural and Electrochemical Study of Monoclinic Li3V2(PO4)3/C and Rhombohedral Li2.5Na0.5V2(PO4)3/C%Li3V2(PO4)3/C和Li2.5Na0.5V2(PO4)3/C的结构和电化学性能的比较研究

    Institute of Scientific and Technical Information of China (English)

    王文辉; 陈振宇; 戴长松; 纪大龙; 李佳杰; 魏杰

    2012-01-01

    A lithium-ion battery cathode material,Li2.5Na0.5V2(PO4)3/C,was prepared by the sol-gel method and characterized by X-ray diffraction (XRD),cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS).As a control,Li3V2(PO4)3/C (LVP/C) was also prepared and studied.The effect of sodium-ion doping on the structure and electrochemical properties was studied.The XRD pattern of Li2.5Na0.5V2(PO4)3/C indicates that the monoclinic structure of Li3-xNaxV2(PO4)3 has transformed into a rhombohedral structure because of large amount of sodium-ion doping.For Li25Na0.5V2(PO4)3/C,a specific discharge capacity of 118 mAh·g-1 is achieved at a 0.5 C charge rate and 1 C discharge rate,and a 92.4% retention rate of the initial capacity is obtained after 50 cycles.Different from monoclinic LVP,there is only one discharge plateau at 3.7 V in the charge/discharge voltage profile of Li2.5Na0.5V2(PO4)3/C.%采用溶胶-凝胶法合成了锂离子正极材料Li3V2(PO4)JC(LVP/C)及Li2.5Na0.5V2(PO4)3/C,并用XRD、循环伏安及交流阻抗等方法,研究了大量Na+掺杂对材料结构和电化学性能影响.结果表明,大量钠离子的掺杂会使LVP结构由单斜向菱方转变.掺杂化合物Li2.5Na0.5V2(PO4)/C在0.5 C充电1C放电时,首次放电容量为118 mAh·g-1,50次循环后容量保持率为92.4%,并发现与单斜LVP存在多个放电平台不同,Li2.5Na0.5V2(PO4)3/C仅在3.7 V处有一个放电平台.

  6. Dispersion of Love Waves in a Composite Layer Resting on Monoclinic Half-Space

    Directory of Open Access Journals (Sweden)

    Sukumar Saha

    2011-01-01

    Full Text Available Dispersion of Love waves is studied in a fibre-reinforced layer resting on monoclinic half-space. The wave velocity equation has been obtained for a fiber-reinforced layer resting on monoclinic half space. Shear wave velocity ratio curve for Love waves has been shown graphically for fibre reinforced material layer resting on various monoclinic half-spaces. In a similar way, shear wave velocity ratio curve for Love waves has been plotted for an isotropic layer resting on various monoclinic half-spaces. From these curves, it has been observed that the curves are of similar type for a fibre reinforced layer resting on monoclinic half-spaces, and the shear wave velocity ratio ranges from 1.14 to 7.19, whereas for the case isotropic layer, this range varies from 1.0 to 2.19.

  7. Bis[2-(hy-droxy-imino-meth-yl)phenolato]nickel(II): a second monoclinic polymorph.

    Science.gov (United States)

    Rusanova, Julia A; Buvaylo, Elena A; Rusanov, Eduard B

    2011-01-15

    The title compound, [Ni(C(7)H(6)NO(2))(2)], (I), is a second monoclinic polymorph of the compound, (II), reported by Srivastava et al. [Acta Cryst. (1967), 22, 922] and Mereiter [Private communication (2002) CCDC refcode NISALO01]. The bond lengths and angles are similar in both structures. The mol-ecule in both structures lies on a crystallographic inversion center and both have an inter-nal hydrogen bond. The title compound crystallizes in the space group P2(1)/c (Z = 2), whereas compound (II) is in the space group P2(1)/n (Z = 2) with a similar cell volume but different cell parameters. In both polymorphs, mol-ecules are arranged in the layers but in contrast to the previously published compound (II) where the dihedral angle between the layers is 86.3°, in the title polymorph the same dihedral angle is 29.4°. The structure of (I) is stabilized by strong intra-molecular O-H⋯O hydrogen bonding between the O-H group and the phenolate O atom.

  8. Phase field modeling of tetragonal to monoclinic phase transformation in zirconia

    Science.gov (United States)

    Mamivand, Mahmood

    Zirconia based ceramics are strong, hard, inert, and smooth, with low thermal conductivity and good biocompatibility. Such properties made zirconia ceramics an ideal material for different applications form thermal barrier coatings (TBCs) to biomedicine applications like femoral implants and dental bridges. However, this unusual versatility of excellent properties would be mediated by the metastable tetragonal (or cubic) transformation to the stable monoclinic phase after a certain exposure at service temperatures. This transformation from tetragonal to monoclinic, known as LTD (low temperature degradation) in biomedical application, proceeds by propagation of martensite, which corresponds to transformation twinning. As such, tetragonal to monoclinic transformation is highly sensitive to mechanical and chemomechanical stresses. It is known in fact that this transformation is the source of the fracture toughening in stabilized zirconia as it occurs at the stress concentration regions ahead of the crack tip. This dissertation is an attempt to provide a kinetic-based model for tetragonal to monoclinic transformation in zirconia. We used the phase field technique to capture the temporal and spatial evolution of monoclinic phase. In addition to morphological patterns, we were able to calculate the developed internal stresses during tetragonal to monoclinic transformation. The model was started form the two dimensional single crystal then was expanded to the two dimensional polycrystalline and finally to the three dimensional single crystal. The model is able to predict the most physical properties associated with tetragonal to monoclinic transformation in zirconia including: morphological patterns, transformation toughening, shape memory effect, pseudoelasticity, surface uplift, and variants impingement. The model was benched marked with several experimental works. The good agreements between simulation results and experimental data, make the model a reliable tool for

  9. Observation of spin glass behavior in monoclinic Li{sub 0.33}MnO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Bie, Xiaofei; Wei, Yingjin; Liu, Lina [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012 (China); Nikolowski, Kristian; Ehrenberg, Helmut [Institute for Applied Materials (IAM), Karlsruhe Institute of Technology (KIT), D-76344 Eggenstein-Leopoldshafen (Germany); Chen, Hong [College of Physics, Beihua University, Jilin 132013 (China); Wang, Chunzhong; Chen, Gang [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012 (China); Du, Fei, E-mail: dufei@jlu.edu.cn [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012 (China)

    2013-02-25

    Highlights: Black-Right-Pointing-Pointer The structure of Li{sub 0.33}MnO{sub 2} has been refined with monoclinic phase (space group C2/m). Black-Right-Pointing-Pointer Spin glass has been confirmed by analyzing dc, ac, and time-dependence remanence. Black-Right-Pointing-Pointer Geometrical frustration combined random competition was suggested to be the main cause for spin glass formation. Black-Right-Pointing-Pointer In order to distinguish the spin glass from the superparamagnetism, ac susceptibility under different frequencies is studied. - Abstract: The structure and magnetic properties of Li{sub 0.33}MnO{sub 2} were studied by X-ray diffraction, dc and ac susceptibilities. Li{sub 0.33}MnO{sub 2} belongs to the monoclinic structure with two different Mn sites. The irreversibility and spin freezing behaviors are observed in the dc magnetization curves. The peaks of ac susceptibility display the dependences on the frequency. Both the magnetic relaxation effect and the corresponding analysis confirm a spin glass (SG) transition at low temperature. By evaluating the geometrical frustration parameter, we suggest the spin glass in Li{sub 0.33}MnO{sub 2} originate from the frustration effect combined with the competition among the Mn{sup 3+/4+}-O{sup 2-}-Mn{sup 3+/4+} exchange interaction.

  10. Elastic and vibrational properties of monoclinic HfO2 from first-principles study

    Science.gov (United States)

    Wu, Rui; Zhou, Bo; Li, Qian; Jiang, ZhenYi; Wang, WenBo; Ma, WenYan; Zhang, XiaoDong

    2012-03-01

    The elastic and vibrational properties of crystalline monoclinic HfO2 have been investigated using density functional perturbation theory. Using the Voigt and Reuss theory, we estimate the bulk, shear and Young's modulus for polycrystalline HfO2, which agree very well with the available experimental and theoretical data. Additionally, we present a systematic analysis of the elastic properties of HfO2 polymorphs and find the trends in the elastic parameters for the HfO2 structures are consistent with those for the ZrO2 structures. The choice of exchange-correlation functional has an important effect on the results of elastic and vibrational properties. The utilization of Hartwigzen-Goedecker-Hutter type functional is a great improvement on calculation of the zone-centre phonon frequencies, and shows the root-mean-square absolute deviation of 7 cm-1 with experiments. A rigorous assignment of all the Raman modes is achieved by combining symmetry analysis with the first-principles calculations, which helps us to identify the main peak and some other features of Raman spectra. Furthermore, the Raman spectrum of HfO2 powder has been simulated for the first time, providing a theoretical benchmark for the interpretation of the unresolved problems in experimental studies.

  11. Structural and Parametric Models of the Załęcze and Żuchlów Gas Field Region, Fore-Sudetic Monocline, Poland – An Example of a General Static Modeling Workflow in Mature Petroleum Areas for CCS, EGR or EOR Purposes

    Directory of Open Access Journals (Sweden)

    Papiernik Bartosz

    2015-04-01

    Full Text Available Załęcze and Żuchlów are strongly depleted natural gas fields in aeolian sandstones of the Rotliegend, located in the central part of the Fore-Sudetic Monocline. A set of three static 3D models was generated to check the possibility of CO2 injection for Enhanced Gas Recovery (EGR and to check the safety of storage by means of geomechanical modeling: one regional model (ZZA and two local models – the first for Załęcze (ZA gas field and the second for Żuchlów (ZU gas field. The regional model is composed of 12 stratigraphic complexes (zones from the base of the Rotliegend to the ground surface. The local models comprise only the three lowermost complexes: fluvial deposits of the Rotliegend, aeolian sandstones of the Rotliegend (Reservoir I and basal Zechstein limestone, Ca1. The key elements of the modeling procedure include: Quality Control (QC of the data, interpretation of missing parameters necessary for static modeling and their integration within a geomodel. The processing workflow was elaborated to produce convergent regional and local models. The regional static model is a framework for a regional geomechanical model. The local models are the basis for dynamic simulations and local geomechanical modeling. The presented workflow could be used with some changes for geomodeling of many mature gas and oil fields.

  12. Monoclinic high-pressure polymorph of AlOOH predicted from first principles

    Science.gov (United States)

    Zhong, Xin; Hermann, Andreas; Wang, Yanchao; Ma, Yanming

    2016-12-01

    Aluminum oxide hydroxide, AlOOH, is a prototypical hydrous mineral in the geonomy. The study of the high-pressure phase evolution of AlOOH is of fundamental importance in helping to understand the role of hydrous minerals in the water storage and transport in Earth, as in other planets. Here, we have systematically investigated the high-pressure phase diagram of AlOOH up to 550 GPa using the efficient crystal structure analysis by particle swarm optimization (CALYPSO) algorithm in conjunction with first principles calculations. We predict a peculiar monoclinic phase (space group P 21/c , 16 atoms/cell, Z =4 ) as the most stable phase for AlOOH above 340 GPa. The occurrence of this new phase results in the breakup of symmetric linear O-H-O hydrogen bonds into asymmetric, bent O-H-O linkages and in sevenfold coordinated metal cations. The new P 21/c phase turns out to be a universal high-pressure phase in group 13 oxide hydroxides, and stable for both compressed GaOOH and InOOH. The formation of the new phase in all compounds is favored by volume reduction due to denser packing.

  13. Mild oxide-hydrothermal synthesis of different aspect ratios of monoclinic BiVO{sub 4} nanorods tuned by temperature

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Fengqiang; Wu, Qingsheng; Ma, Jie; Chen, Yijun [Department of Chemistry, Tongji University, Shanghai (China)

    2009-01-15

    The monoclinic scheelite BiVO{sub 4} nanocrystals were easily prepared via an oxide-hydrothermal synthesis (OHS) method directly utilizing bulk-phase materials of V{sub 2}O{sub 5} and Bi{sub 2}O{sub 3} as precursor. In the presence of PEG 4000, the reactions were performed in the mild temperature range from 130 C to 200 C. The products were characterized with FTIR, XRD, TEM and UV-vis DRS. These data clearly demonstrated that monoclinic scheelite structure BiVO{sub 4} could be synthesized by the feasible OHS route. The aspect ratios of nanorods were increased with the synthesized temperature. The as-prepared BiVO{sub 4} showed high photocatalytic activity, which was demonstrated by degradation of methylene blue (MB) solution under visible-light irradiation ({lambda}>420 nm). A growth mechanism of bismuth vanadate was proposed. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  14. A monoclinic polymorph of 1,2-bis[(1-methyl-1H-tetrazol-5-ylsulfanyl]ethane (BMTTE

    Directory of Open Access Journals (Sweden)

    Saray Argibay-Otero

    2017-10-01

    Full Text Available The synthesis and crystal structure of a monoclinic (P21/c polymorph of the title compound, C6H10S2N8, are reported. The molecule has pseudo-twofold rotational symmetry, with the tetrazole rings being inclined to one another by 5.50 (6°. In the crystal, molecules are linked by C—H...N hydrogen bonds, forming chains propagating along [101] and enclosing R22(20 ring motifs. The chains are linked by offset π–π interactions involving the tetrazole rings [intercentroid distances vary from 3.3567 (7 to 3.4227 (7 Å], forming layers parallel to the ac plane. The crystal structure of the triclinic polymorph (P\\overline{1} has been described previously [Li et al. (2011. Acta Cryst. E67, o1669].

  15. Electron Distributions in Hexagonal Selenium and Tellurium and Monoclinic Selenium with Dilute Impurities and Associated Nuclear Quadrupole Interactions*.

    Science.gov (United States)

    Maharjan, N. B.; Paudyal, D. D.; Mishra, D. R.; Byahut, S.; Aryal, M. M.; Cho, Hwa-Suck; Scheicher, R. H.; Chow, Lee; Jeong, Junho; Das, T. P.

    2006-03-01

    The electron structures of Selenium chains and rings with Te impurities in hexagonal and monoclinic structures respectively and Se impurities in Te chains in hexagonal lattice have been studied using Hartree-Fock cluster model including many-body effects, including lattice relaxation effects. The calculated electronic wave-functions are utilized to obtain ^77Se and ^125Te nuclear quadrupole coupling constants e^2qQ and asymmetry parameters η and compared with available experimental data from Mossbauer and perturbed angular correlation measurements. From our results, the expected nature of nuclear quadrupole interactions associated with Sb impurities will be discussed. *Supported by NSF US-Nepal Program and UGC Nepal **Also at UCF, Orlando

  16. A second monoclinic polymorph of 2-[2-(4-methoxyphenylhydrazinylidene]-1,3-diphenylpropane-1,3-dione

    Directory of Open Access Journals (Sweden)

    Carlos Bustos

    2011-07-01

    Full Text Available The title compound, C22H18N2O3 is the second monoclinic polymorph (P21/c of the compound, the first being reported in space group P21 [Bertolasi et al. (1993. J. Chem. Soc. Perkin Trans. 2, pp. 2223–2228]. In the molecular structure of the title compound, the interplanar angle between the benzoyl units is 80.04 (5°, while the corresponding angles between the phenylhydrazinylidene and benzoyl groups are 36.11 (5 and 55.77 (2°. A strong resonance-assisted intramolecular N—H...O hydrogen bond is found. In the crystal, the entire supramolecular structure is constructed by weak intermolecular C—H...O interactions and an inter-ring π–π interaction [centroid–centroid distance = 3.6088 (8 Å].

  17. Photocatalytic and photoelectrochemical water oxidation over metal-doped monoclinic BiVO(4) photoanodes.

    Science.gov (United States)

    Parmar, Kanak Pal Singh; Kang, Hyun Joon; Bist, Amita; Dua, Piyush; Jang, Jum Suk; Lee, Jae Sung

    2012-10-01

    The visible-light-induced water oxidation ability of metal-ion-doped BiVO(4) was investigated and of 12 metal ion dopants tested, only W and Mo dramatically enhanced the water photo-oxidation activity of bare BiVO(4); Mo had the highest improvement by a factor of about six. Thus, BiVO(4) and W- or Mo-doped (2 atom %) BiVO(4) photoanodes about 1 μm thick were fabricated onto transparent conducting substrate by a metal-organic decomposition/spin-coating method. Under simulated one sun (air mass 1.5G, 100 mW cm(-2)) and at 1.23 V versus a reversible hydrogen electrode, the highest photocurrent density (J(PH)) of about 2.38 mA cm(-2) was achieved for Mo doping followed by W doping (J(PH) ≈ 1.98 mA cm(-2)), whereas undoped BiVO(4) gave a J(PH) value of about 0.42 mA cm(-2). The photoelectrochemical water oxidation activity of W- and Mo-doped BiVO(4) photoanodes corresponded to the incident photon to current conversion efficiency of about 35 and 40 % respectively. Electrochemical impedance spectroscopy and Mott-Schottky analysis indicated a positive flat band shift of about 30 mV, a carrier concentration 1.6-2 times higher, and a charge-transfer resistance reduced by 3-4-fold for W- or Mo-doped BiVO(4) relative to undoped BiVO(4). Electronic structure calculations revealed that both W and Mo were shallow donors and Mo doping generated superior conductivity to W doping. The photo-oxidation activity of water on BiVO(4) photoanodes (undopedphotocatalytic and photoelectrochemical water oxidation activity of monoclinic BiVO(4) by drastically reducing its charge-transfer resistance and thereby minimizing photoexcited electron-hole pair recombination.

  18. Synthesis and Dielectric Studies of Monoclinic Nanosized Zirconia

    OpenAIRE

    I. Flavia Princess Nesamani; V. Lakshmi Prabha; Aswathy Paul; Nirmal, D.

    2014-01-01

    Zirconium dioxide is a prospective high-κ material that can replace silicon dioxide. Zirconium dioxide nanoparticle has been synthesized using sol-gel process at room temperature. The structural and morphological characterization of the nanoscaled zirconium dioxide is done using FTIR, SEM, X-ray diffraction, and TEM. The particle size of the synthesized ZrO2 is observed in the range of 50–80 nm with an average crystallite size of 2–10 nm. The results are compared with commercial coarse zircon...

  19. Microstructure, bioactivity and osteoblast behavior of monoclinic zirconia coating with nanostructured surface.

    Science.gov (United States)

    Wang, Guocheng; Meng, Fanhao; Ding, Chuanxian; Chu, Paul K; Liu, Xuanyong

    2010-03-01

    A monoclinic zirconia coating with a nanostructural surface was prepared on the Ti-6Al-4V substrate by an atmospheric plasma-spraying technique, and its microstructure and composition, as well as mechanical and biological properties, were investigated to explore potential application as a bioactive coating on bone implants. X-ray diffraction, transmission electron microscopy, scanning electron microscopy and Raman spectroscopy revealed that the zirconia coating was composed of monoclinic zirconia which was stable at low temperature, and its surface consists of nano-size grains 30-50 nm in size. The bond strength between the coating and the Ti-6Al-4V substrate was 48.4 + or - 6.1 MPa, which is higher than that of plasma-sprayed HA coatings. Hydrothermal experiments indicated that the coating was stable in a water environment and the phase composition and Vickers hardness were independent of the hydrothermal treatment time. Bone-like apatite is observed to precipitate on the surface of the coating after soaking in simulated body fluid for 6 days, indicating excellent bioactivity in vitro. The nanostructured surface composed of monoclinic zirconia is believed to be crucial to its bioactivity. Morphological observation and the cell proliferation test demonstrated that osteoblast-like MG63 cells could attach to, adhere to and proliferate well on the surface of the monoclinic zirconia coating, suggesting possible applications in hard tissue replacements.

  20. Efficient channel waveguide lasers in monoclinic double tungstates: towards further integration with on-chip mirrors

    NARCIS (Netherlands)

    van Dalfsen, Koop; van Wolferen, Hendricus A.G.M.; Dijkstra, Mindert; Aravazhi, S.; Bernhardi, Edward; García Blanco, Sonia Maria; Pollnau, Markus

    2012-01-01

    By varying the thulium concentration in the range of 1.5 – 8.0 at.% in thulium- gadolinium-lutetium-yttrium-co-doped monoclinic double tungstate channel waveguides, a maximum laser slope efficiency of 70% with respect to the absorbed pump power was obtained. Further integration of these channel

  1. Weakly faceted cellular patterns versus growth-induced plastic deformation in thin-sample directional solidification of monoclinic biphenyl.

    Science.gov (United States)

    Börzsönyi, Tamás; Akamatsu, Silvère; Faivre, Gabriel

    2009-11-01

    We present an experimental study of thin-sample directional solidification (T-DS) in impure biphenyl. The platelike growth shape of the monoclinic biphenyl crystals includes two low-mobility (001) facets and four high-mobility {110} facets. Upon T-DS, biphenyl plates oriented with (001) facets parallel to the sample plane can exhibit either a strong growth-induced plastic deformation (GID), or deformation-free weakly faceted (WF) growth patterns. We determine the respective conditions of appearance of these phenomena. GID is shown to be a long-range thermal-stress effect, which disappears when the growth front has a cellular structure. An early triggering of the cellular instability allowed us to avoid GID and study the dynamics of WF patterns as a function of the orientation of the crystal.

  2. Monoclinic β-Li2TiO3: Neutron diffraction study and estimation of Li diffusion pathways

    Science.gov (United States)

    Monchak, M.; Dolotko, O.; Mühlbauer, M. J.; Baran, V.; Senyshyn, A.; Ehrenberg, H.

    2016-11-01

    A neutron powder diffraction study on lithium titanate Li2TiO3 was performed at low temperatures. The monoclinic β-phase has been found to be stable over the whole investigated range of temperatures (4 K-300 K). A smooth and nonlinear increase of the lattice parameters has been observed upon heating and correlated to the behavior of interatomic distances. Lithium diffusion pathways in Li2TiO3 were estimated theoretically on the basis of the obtained structural data using bond-valence modeling. Experimentally diffusion pathways were evaluated by analysis of the negative nuclear scattering densities at 1073 K, which were reconstructed using a maximum entropy method. Although the bond-valence mismatch map indicated a possible Li diffusion either in ab plane or along c direction, analysis of the experimental data revealed that Li migration is thermodynamically less feasible in latter case.

  3. Monoclinic BiVO{sub 4} micro-/nanostructures: Microwave and ultrasonic wave combined synthesis and their visible-light photocatalytic activities

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yafang; Li, Guangfang; Yang, Xiaohui; Yang, Hao; Lu, Zhong [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Avenue, Wuhan 430073 (China); Chen, Rong, E-mail: rchenhku@hotmail.com [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Avenue, Wuhan 430073 (China); Engineering Research Center of Nano-Geomaterials of Ministry of Education, China University of Geosciences, Lumo Road, Wuhan 430074 (China)

    2013-02-25

    Graphical abstract: Monoclinic BiVO{sub 4} with different sizes and morphologies were synthesized by a facile microwave and ultrasonic wave combined technique for the first time and exhibited different optical properties and visible-light-driven photocatalytic efficiency. Highlights: Black-Right-Pointing-Pointer BiVO{sub 4} nanostructures were prepared by microwave and ultrasonic wave combined method. Black-Right-Pointing-Pointer BiVO{sub 4} nanostructures could be modulated by varying the solvent and pH value. Black-Right-Pointing-Pointer Different BiVO{sub 4} nanostructures exhibited different photocatalytic activities. Black-Right-Pointing-Pointer The photocatalytic performance was influenced by the band gap, phase and size. - Abstract: Monoclinic bismuth vanadate (m-BiVO{sub 4}) micro-/nanostructures with different sizes and morphologies were successfully prepared via a facile and rapid microwave and ultrasonic wave combined technique. The obtained BiVO{sub 4} products were characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and UV-vis diffuse reflection spectroscopy (DRS). It was found that the solvent and pH value had a significant influence on morphology, size and crystalline structure of the product. Nut-like, potato-like and broccoli-like monoclinic BiVO{sub 4} were fabricated in different solvents. The crystal phase could be modulated by varying the pH value of reaction system. The photocatalytic activities of the products were also evaluated by the degradation of Rhodamine B (RhB) under visible light irradiation. The result revealed that the photocatalytic activities of BiVO{sub 4} nanostructures were closely related to the crystalline phase, band gap and particle size. Monoclinic BiVO{sub 4} nanoparticles with small crystal size and large band gap exhibited remarkable photocatalytic performance.

  4. Synthesis and Dielectric Studies of Monoclinic Nanosized Zirconia

    Directory of Open Access Journals (Sweden)

    I. Flavia Princess Nesamani

    2014-01-01

    Full Text Available Zirconium dioxide is a prospective high-κ material that can replace silicon dioxide. Zirconium dioxide nanoparticle has been synthesized using sol-gel process at room temperature. The structural and morphological characterization of the nanoscaled zirconium dioxide is done using FTIR, SEM, X-ray diffraction, and TEM. The particle size of the synthesized ZrO2 is observed in the range of 50–80 nm with an average crystallite size of 2–10 nm. The results are compared with commercial coarse zirconia which showed a particle size in the range of 900 nm–2.13 µm and crystallite size of 5.3 nm–20 nm. It is expected that both nanoscaling and the high dielectric constant of ZrO2 would be useful in replacing the low-κ SiO2 dielectric with high-κ ZrO2 for CMOS fabrication technology. The synthesized ZrO2 is subjected to impedance analysis and it exhibited a dielectric constant of 25 to find its application in short channel devices like multiple gate FinFETS and as a suitable alternative for the conventional gate oxide dielectric SiO2 with dielectric value of 3.9, which cannot survive the challenge of an end of oxide thickness ≤ 1 nm.

  5. Reflection of and SV waves at the free surface of a monoclinic elastic half-space

    Indian Academy of Sciences (India)

    Sarva Jit Singh; Sandhya Khurana

    2002-12-01

    The propagation of plane waves in an anisotropic elastic medium possessing monoclinic symmetry is discussed. The expressions for the phase velocity of qP and qSV waves propagating in the plane of elastic symmetry are obtained in terms of the direction cosines of the propagation vector. It is shown that, in general, qP waves are not longitudinal and qSV waves are not transverse. Pure longitudinal and pure transverse waves can propagate only in certain specific directions. Closed-form expressions for the reflection coefficients of qP and qSV waves incident at the free surface of a homogeneous monoclinic elastic half-space are obtained. These expressions are used for studying numerically the variation of the reflection coefficients with the angle of incidence. The present analysis corrects some fundamental errors appearing in recent papers on the subject.

  6. Crystalline and magnetic ordering in the monoclinic phase of the layered perovskite PAMC

    DEFF Research Database (Denmark)

    Harris, P.; Lebech, B.; Achiwa, N.

    1994-01-01

    of 1/3b*, and below 39 K PAMC is an antiferromagnet with a small ferromagnetic component. The temperature dependence of the monoclinic angle alpha depends on the mosaicity of the crystal which increases with the number of 'cooling cycles'. The satellite reflections do not have any contribution from...... the magnetic ordering, but their intensity has abrupt changes that coincide with changes in either the nuclear or the magnetic ordering parameter. Magnetoelastic effects seem to influence the ordering of the crystal....

  7. Changes in mobility of plastic crystal ethanol during its transformation into the monoclinic crystal state

    Energy Technology Data Exchange (ETDEWEB)

    Sanz, Alejandro, E-mail: alejandro.sanz@csic.es; Nogales, Aurora; Ezquerra, Tiberio A. [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, 28006 Madrid (Spain); Puente-Orench, Inés [Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9 (France); Instituto de Ciencia de Materiales de Aragón, ICMA-CSIC, Pedro Cerbuna 12, 50009 Zaragoza (Spain); Jiménez-Ruiz, Mónica [Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9 (France)

    2014-02-07

    Transformation of deuterated ethanol from the plastic crystal phase into the monoclinic one is investigated by means of a singular setup combining simultaneously dielectric spectroscopy with neutron diffraction. We postulate that a dynamic transition from plastic crystal to supercooled liquid-like configuration through a deep reorganization of the hydrogen-bonding network must take place as a previous step of the crystallization process. Once these precursor regions are formed, subsequent crystalline nucleation and growth develop with time.

  8. Lifting the geometric frustration through a monoclinic distortion in “114” YBaFe{sub 4}O{sub 7.0}: Magnetism and transport

    Energy Technology Data Exchange (ETDEWEB)

    Duffort, V.; Sarkar, T. [CRISMAT, CNRS-ENSICAEN, 6 Bd Marechal Juin, 14050 Caen (France); Caignaert, V., E-mail: vincent.caignaert@ensicaen.fr [CRISMAT, CNRS-ENSICAEN, 6 Bd Marechal Juin, 14050 Caen (France); Pralong, V.; Raveau, B. [CRISMAT, CNRS-ENSICAEN, 6 Bd Marechal Juin, 14050 Caen (France); Avdeev, M. [Bragg Institute, Australian Nuclear Science and Technology Organization, PMB 1, Menai, NSW 2234 (Australia); Cervellino, A. [Paul Scherrer Institute, Swiss Light Source, CH-5232 Villigen (Switzerland); Waerenborgh, J.C.; Tsipis, E.V. [UCQR, IST/ITN, Instituto Superior Técnico, Universidade Técnica de Lisboa, CFMC-UL, 2686-953 Sacavém (Portugal)

    2013-09-15

    The possibility to lift the geometric frustration in the “114” stoichiomeric tetragonal oxide YBaFe{sub 4}O{sub 7.0} by decreasing the temperature has been investigated using neutron and synchrotron powder diffraction techniques. Besides the structural transition from tetragonal to monoclinic symmetry that appears at T{sub S}=180 K, a magnetic transition is observed below T{sub N}=95 K. The latter corresponds to a lifting of the 3D geometric frustration toward an antiferromagnetic long range ordering, never observed to date in a cubic based “114’” oxide. The magnetic structure, characterized by the propagation vector k{sub 1}=(0,0,½), shows that one iron Fe2 exhibits a larger magnetic moment than the three others, suggesting a possible charge ordering according to the formula YBaFe{sup 3+}Fe{sub 3}{sup 2+}O{sub 7.0}. The magnetic M(T) and χ′(T) curves, in agreement with neutron data, confirm the structural and magnetic transitions and evidence the coexistence of residual magnetic frustration. Moreover, the transport measurements show a resistive transition from a thermally activated conduction mechanism to a variable range hopping mechanism at T{sub S}=180 K, with a significant increase of the dependence of the resistivity vs. temperature. Mössbauer spectroscopy clearly evidences a change in the electronic configuration of the iron framework at the structural transition as well as coexistence of several oxidation states. The role of barium underbonding in these transitions is discussed. - Graphical abstract: Atomic displacements at the tetragonal-monoclinic transition in YBaFe{sub 4}O{sub 7}. Display Omitted - Highlights: • The structural and magnetic phase transitions of YBaFe{sub 4}O{sub 7} were studied below room temperature. • The tetragonal to monoclinic transition, characterized by NPD and SXRD, was studied using mode crystallography approach. • Monoclinic distortion allows the lifting of the geometrical frustration on the iron sublattice

  9. Formation energies of intrinsic point defects in monoclinic VO2 studied by first-principles calculations

    Science.gov (United States)

    Cui, Yuanyuan; Liu, Bin; Chen, Lanli; Luo, Hongjie; Gao, Yanfeng

    2016-10-01

    VO2 is an attractive candidate for intelligent windows and thermal sensors. There are challenges for developing VO2-based devices, since the properties of monoclinic VO2 are very sensitive to its intrinsic point defects. In this work, the formation energies of the intrinsic point defects in monoclinic VO2 were studied through the first-principles calculations. Vacancies, interstitials, as well as antisites at various charge states were taken into consideration, and the finite-size supercell correction scheme was adopted as the charge correction scheme. Our calculation results show that the oxygen interstitial and oxygen vacancy are the most abundant intrinsic defects in the oxygen rich and oxygen deficient condition, respectively, indicating a consistency with the experimental results. The calculation results suggest that the oxygen interstitial or oxygen vacancy is correlated with the charge localization, which can introduce holes or electrons as free carriers and subsequently narrow the band gap of monoclinic VO2. These calculations and interpretations concerning the intrinsic point defects would be helpful for developing VO2-based devices through defect modifications.

  10. Evaluation of physicochemical properties, and antimicrobial efficacy of monoclinic sulfur-nanocolloid

    Energy Technology Data Exchange (ETDEWEB)

    Roy Choudhury, Samrat, E-mail: samratroychoudhury@gmail.com [Indian Statistical Institute, Biological Sciences Division (India); Mandal, Amrita; Chakravorty, Dipankar [Indian Association for the Cultivation of Science (India); Gopal, Madhuban [Indian Agricultural Research Institute, Divisions of Agricultural Chemicals (India); Goswami, Arunava [Indian Statistical Institute, Biological Sciences Division (India)

    2013-04-15

    Stable nanocolloids of monoclinic sulfur ({beta}-SNPs) were prepared through 'water-in-oil microemulsion technique' at room temperature after suitable modifications of the surface. The morphology (rod shaped; {approx}50 nm in diameter) and allotropic nature (monoclinic) of the SNPs were investigated with Transmission Electron Microscopy and X-ray Diffraction technique. The surface modification, colloidal stability, and surface topology of {beta}-SNPs were evaluated with Fourier Transform Infrared Spectroscopy, zeta potential analysis, and Atomic Force Microscopy. Thermal decomposition pattern of these nanosized particles was determined by Thermo Gravimetric Analysis (TGA). {beta}-SNPs-colloids expressed excellent antimicrobial activities against a series of fungal and bacterial isolates with prominent deformities at their surface. In contrast, insignificant cytotoxicity was achieved against the human derived hepatoma (HepG2) cell line upon treatment with {beta}-SNPs. A simultaneous study was performed to determine the stock concentration of {beta}-SNP-colloids using a novel high phase liquid chromatographic method. Cumulative results of this study hence, elucidate the stabilization of nanosized monoclinic sulfur at room temperature and their potential antimicrobial efficacy over micron-sized sulfur.

  11. Cubic-to-monoclinic phase transition during the epitaxial growth of crystalline Gd2O3 films on Ge(001) substrates

    Science.gov (United States)

    Molle, Alessandro; Wiemer, Claudia; Bhuiyan, Md. Nurul Kabir; Tallarida, Grazia; Fanciulli, Marco; Pavia, Giuseppe

    2007-05-01

    Thin crystalline films of Gd2O3 are grown on an atomically flat Ge(001) surface by molecular beam epitaxy and are characterized in situ by reflection high energy electron diffraction and x-ray photoelectron spectroscopy, and ex situ by x-ray diffraction (XRD), atomic force microscopy (AFM), and transmission electron microscopy. The first stage of the growth corresponds to a cubic (110) structure, with two equiprobable, 90° rotated, in-plane domains. Increasing the thickness of the films, a phase transition from cubic (110) to monoclinic (100) oriented crystallites is observed which keeps the in-plane domain rotation, as evidenced by XRD and AFM.

  12. Coordinate-Invariant Lyddane-Sachs-Teller Relationship for Polar Vibrations in Materials with Monoclinic and Triclinic Crystal Systems.

    Science.gov (United States)

    Schubert, Mathias

    2016-11-18

    A coordinate-invariant generalization of the Lyddane-Sachs-Teller relation is presented for polar vibrations in materials with monoclinic and triclinic crystal systems. The generalization is derived from an eigendielectric displacement vector summation approach, which is equivalent to the microscopic Born-Huang description of polar lattice vibrations in the harmonic approximation. An expression for a general oscillator strength is also described for materials with monoclinic and triclinic crystal systems. A generalized factorized form of the dielectric response characteristic for monoclinic and triclinic materials is proposed. The generalized Lyddane-Sachs-Teller relation is found valid for monoclinic β-Ga_{2}O_{3}, where accurate experimental data became available recently from a comprehensive generalized ellipsometry investigation [Phys. Rev. B 93, 125209 (2016)]. Data for triclinic crystal systems can be measured by generalized ellipsometry as well, and are anticipated to become available soon and results can be compared with the generalized relations presented here.

  13. Surface, optical characteristics and photocatalytic ability of Scheelite-type monoclinic Bi3FeMo2O12 nanoparticles

    Science.gov (United States)

    Nie, Xinming; Wulayin, Wumitijiang; Song, Tingting; Wu, Minxiao; Qiao, Xuebin

    2016-11-01

    Bi3FeMo2O12 nanoparticles with the Scheelite-type monoclinic structure were prepared by the Pechini synthesis. The Bi3FeMo2O12 nanoparticle has a size of about 50 nm. The phase formation and structural characteristic were studied by X-ray diffraction (XRD) patterns and Rietveld refinements. The Scheelite framework is characterized by a superstructure constructed by the ordered arrangement of Fe/Mo tetrahedral on the B sites. The surface characteristics of Bi3FeMo2O12 nanoparticles were studied by the measurements such as the scanning electron microscope (SEM), the transmission electron microscopy (TEM), and the N2-adsorption-desorption isotherm. Bi3FeMo2O12 nanoparticles present an efficient optical absorption in a wide wavelength region from UV to 540 nm. The band gap energy was decided to be 2.3 eV and characterized by a direct allowed electronic optical transition. The photocatalytic activity of Bi3FeMo2O12 nanoparticles was confirmed by the photodegradation of the rhodamine B (RhB) dye solution. The experiments indicate that the Scheelite-type molybdate could be a potential candidate of a visible-light-driven photocatalyst.

  14. A second monoclinic polymorph of 2-(diformylmethylidene-3,3-dimethyl-2,3-dihydro-1H-indole

    Directory of Open Access Journals (Sweden)

    Hamid Khaledi

    2009-10-01

    Full Text Available The crystal structure of the title compound, C13H13NO2, is a polymorph of the structure first reported by Helliwell et al. [Acta Cryst. (2006, E62, o737-o738]. It is also monoclinic (space group P21/c, but with completely different cell constants. The molecular conformations of these polymorphs differ by a 180° rotation of one formyl group. The present molecule is planar [maximum deviation 0.089 (2 Å] with the exception of the two methyl groups which lie on either side of the plane. There are strong intra- and intermolecular N—H...O hydrogen bonds. The latter link pairs of molecules across crystallographic centers of symmetry. Two aldehyde O atoms are brought close together [2.896 (4 Å in this arrangement but are not hydrogen bonded. In the earlier polymorph, one formyl group is rotated by 180° to yield intermolecular hydrogen bonding and an infinite polymeric chain. The other formyl group is involved in the same intramolecular hydrogen bonding as has been found here.

  15. Identification of monoclinic calcium pyrophosphate dihydrate and hydroxyapatite in human sclera using Raman microspectroscopy

    DEFF Research Database (Denmark)

    Chen, Ko-Hua; Li, Mei-Jane; Cheng, Wen-Ting;

    2009-01-01

    Raman microspectroscopy was first used to determine the composition of a calcified plaque located at the pterygium-excision site of a 51-year-old female patient's left nasal sclera after surgery. It was unexpectedly found that the Raman spectrum of the calcified sample at 1149, 1108, 1049, 756, 517...... to the characteristic peak at 958/cm of hydroxyapatite (HA). This is the first study to report the spectral biodiagnosis of both monoclinic CPPD and HA co-deposited in the calcified plaque of a patient with sclera dystrophic calcification using Raman microspectroscopy....

  16. Monoclinic Hydroxyapatite Nanoplates Hybrid Composite with Improved Compressive Strength, and Porosity for Bone Defect Repair: Biomimetic Synthesis and Characterization.

    Science.gov (United States)

    Xue, Bo; Farghaly, Ahmed A; Guo, Zhenzhao; Zhao, Pengg; Li, Hong; Zhou, Changren; Li, Lihua

    2016-03-01

    Calcium phosphate cement (CPC) has been used for bone restoration despite its intrinsic fragile property. In order to enhance the CPC mechanical properties, biopolymers were introduced as filler to prepare CPC based cements. Chitosan/tetracalcium phosphate (TTCP)/dicalcium phosphate anhydrous (DCPA) based cement for bone repair has been prepared in the study. Solidification of the prepared cement was carried out in a simulate body fluid at 37 degrees C. The introduction of chitosan improved the mechanical performance of the as-prepared CPC hybrid nanocomposite. FTIR, SEM, TEM, HRTEM, XRD, and SAED were used to characterize the CPC nanocomposite. Data simulations have been performed to assist in determining the crystalline phase/s in the CPC hybrid nanocomposite. Based on the SAED, HRTEM measurements and data simulations, a monoclinic phase of hydroxyapatite (HAP) with a plate-like structure was obtained in the CPC system, which is believed to be responsible for the observed enhancement in CPC mechanical properties. The obtained composite has a biocompatibility comparable to that of commercial sample.

  17. The giant piezoelectric effect: electric field induced monoclinic phase or piezoelectric distortion of the rhombohedral parent?

    CERN Document Server

    Kisi, E H; Forrester, J S; Howard, C J

    2003-01-01

    Lead zinc niobate-lead titanate (PZN-PT) single crystals show very large piezoelectric strains for electric fields applied along the unit cell edges e.g. [001] sub R. It has been widely reported that this effect is caused by an electric field induced phase transition from rhombohedral (R3m) to monoclinic (Cm or Pm) symmetry in an essentially continuous manner. Group theoretical analysis using the computer program ISOTROPY indicates phase transitions between R3m and Cm (or Pm) must be discontinuous under Landau theory. An analysis of the symmetry of a strained unit cell in R3m and a simple expansion of the piezoelectric strain equation indicate that the piezoelectric distortion due to an electric field along a cell edge in rhombohedral perovskite-based ferroelectrics is intrinsically monoclinic (Cm), even for infinitesimal electric fields. PZN-PT crystals have up to nine times the elastic compliance of other piezoelectric perovskites and it might be expected that the piezoelectric strains are also very large. ...

  18. Ab initio velocity-field curves in monoclinic β-Ga2O3

    Science.gov (United States)

    Ghosh, Krishnendu; Singisetti, Uttam

    2017-07-01

    We investigate the high-field transport in monoclinic β-Ga2O3 using a combination of ab initio calculations and full band Monte Carlo (FBMC) simulation. Scattering rate calculation and the final state selection in the FBMC simulation use complete wave-vector (both electron and phonon) and crystal direction dependent electron phonon interaction (EPI) elements. We propose and implement a semi-coarse version of the Wannier-Fourier interpolation method [Giustino et al., Phys. Rev. B 76, 165108 (2007)] for short-range non-polar optical phonon (EPI) elements in order to ease the computational requirement in FBMC simulation. During the interpolation of the EPI, the inverse Fourier sum over the real-space electronic grids is done on a coarse mesh while the unitary rotations are done on a fine mesh. This paper reports the high field transport in monoclinic β-Ga2O3 with deep insight into the contribution of electron-phonon interactions and velocity-field characteristics for electric fields ranging up to 450 kV/cm in different crystal directions. A peak velocity of 2 × 107 cm/s is estimated at an electric field of 200 kV/cm.

  19. Imaging metal-like monoclinic phase stabilized by surface coordination effect in vanadium dioxide nanobeam

    Science.gov (United States)

    Li, Zejun; Wu, Jiajing; Hu, Zhenpeng; Lin, Yue; Chen, Qi; Guo, Yuqiao; Liu, Yuhua; Zhao, Yingcheng; Peng, Jing; Chu, Wangsheng; Wu, Changzheng; Xie, Yi

    2017-06-01

    In correlated systems, intermediate states usually appear transiently across phase transitions even at the femtosecond scale. It therefore remains an open question how to determine these intermediate states--a critical issue for understanding the origin of their correlated behaviour. Here we report a surface coordination route to successfully stabilize and directly image an intermediate state in the metal-insulator transition of vanadium dioxide. As a prototype metal-insulator transition material, we capture an unusual metal-like monoclinic phase at room temperature that has long been predicted. Coordinate bonding of L-ascorbic acid molecules with vanadium dioxide nanobeams induces charge-carrier density reorganization and stabilizes metallic monoclinic vanadium dioxide, unravelling orbital-selective Mott correlation for gap opening of the vanadium dioxide metal-insulator transition. Our study contributes to completing phase-evolution pathways in the metal-insulator transition process, and we anticipate that coordination chemistry may be a powerful tool for engineering properties of low-dimensional correlated solids.

  20. Orthorhombic-to-monoclinic phase transition of Ta2NiSe5 induced by the Bose-Einstein condensation of excitons

    Science.gov (United States)

    Kaneko, T.; Toriyama, T.; Konishi, T.; Ohta, Y.

    2013-01-01

    Using the band structure calculation and mean-field analysis of the derived three-chain Hubbard model with phonon degrees of freedom, we discuss the origin of the orthorhombic-to-monoclinic phase transition of the layered chalcogenide Ta2NiSe5. We show that the Bose-Einstein condensation of excitonic electron-hole pairs cooperatively induces the instability of the phonon mode at momentum q→0 in the quasi-one-dimensional Ta-NiSe-Ta chain, resulting in the structural phase transition of the system. The calculated single-particle spectra reproduce the deformation of the band structure observed in the angle-resolved photoemission spectroscopy experiment.

  1. Orientation relationships between icosahedral clusters in hexagonal MgZn2 and monoclinic Mg4Zn7 phases in Mg-Zn(-Y) alloys

    Science.gov (United States)

    Rosalie, Julian M.; Somekawa, Hidetoshi; Singh, Alok; Mukai, Toshiji

    2011-07-01

    Intermetallic precipitates formed in heat-treated and aged Mg-Zn and Mg-Zn-Y alloys have been investigated via electron microscopy. Coarse spheroidal precipitates formed on deformation twin boundaries contained domains belonging to either the MgZn2 hexagonal Laves phase or the monoclinic Mg4Zn7 phase. Both phases are structurally related to the quasi-crystalline phase formed in Mg-Zn-Y alloys, containing icosahedrally coordinated zinc atoms arranged as a series of broad rhombohedral units. This rhombohedral arrangement was also visible in intragranular precipitates where local regions with the structures of hexagonal MgZn2 and Mg4Zn7 were found. The orientation adopted by the MgZn2 and Mg4Zn7 phases in twin-boundary and intragranular precipitates was such that the icosahedral clusters were aligned similarly. These results highlight the close structural similarities between the precipitates of the Mg-Zn-Y alloy system.

  2. Discovery of Fe7O9: a new iron oxide with a complex monoclinic structure

    OpenAIRE

    Ryosuke Sinmyo; Elena Bykova; Ovsyannikov, Sergey V.; Catherine McCammon; Ilya Kupenko; Leyla Ismailova; Leonid Dubrovinsky

    2016-01-01

    Iron oxides are fundamentally important compounds for basic and applied sciences as well as in numerous industrial applications. In this work we report the synthesis and investigation of a new binary iron oxide with the hitherto unknown stoichiometry of Fe7O9. This new oxide was synthesized at high-pressure high-temperature (HP-HT) conditions, and its black single crystals were successfully recovered at ambient conditions. By means of single crystal X-ray diffraction we determined that Fe7O9 ...

  3. KINETIC STUDY OF SELECTIVE GAS-PHASE OXIDATION OF ISOPROPANOL TO ACETONE USING MONOCLINIC ZRO2 AS A CATALYST

    Directory of Open Access Journals (Sweden)

    Mohammad Sadiq

    2015-08-01

    Full Text Available Zirconia was prepared by a precipitation method and calcined at 723 K, 1023 K, and 1253 K in order to obtain monoclinic zirconia. The prepared zirconia was characterized by XRD, SEM, EDX, surface area and pore size analyzer, and particle size analyzer. Monoclinic ZrO2 as a catalyst was used for the gas-phase oxidation of isopropanol to acetone in a Pyrex-glass-flow-type reactor with a temperature range of 443 K - 473 K. It was found that monoclinic ZrO2 shows remarkable catalytic activity (68% and selectivity (100% for the oxidation of isopropanol to acetone. This kinetic study reveals that the oxidation of isopropanol to acetone follows the L-H mechanism.

  4. A monoclinic polymorph of (R,R-4,4′-dibromo-2,2′-[cyclohexane-1,2-diylbis(nitrilomethanylylidene]diphenol

    Directory of Open Access Journals (Sweden)

    Kwang Ha

    2012-05-01

    Full Text Available The title compound, C20H20Br2N2O2, a tetradentate Schiff base, is the enantiomerically pure R,R-diastereomer of four possible stereoisomers. The molecular structure reveals two strong intramolecular O—H...N hydrogen bonds between the hydroxy O atom and the imino N atom, which each generate S(6 rings. In the crystal, molecules are stacked in columns along the a axis; when viewed down the b axis, successive columns are stacked in the opposite direction. The structure reported herein is the monoclinic polymorph of the previously reported orthorhombic form [Yi & Hu (2009. Acta Cryst. E65, o2643], in which the complete molecule is generated by a crystallographic twofold axis.

  5. Stress-induced VO{sub 2} films with M2 monoclinic phase stable at room temperature grown by inductively coupled plasma-assisted reactive sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Okimura, Kunio; Watanabe, Tomo [School of Engineering, Tokai University, 4-1-1 Kitakaname, Hiratsuka, Kanagawa 259-1292 (Japan); Sakai, Joe [GREMAN, UMR 7347 CNRS, Universite Francois Rabelais de Tours, Parc de Grandmont 37200 Tours (France)

    2012-04-01

    We report on growth of VO{sub 2} films with M2 monoclinic phase stable at room temperature under atmospheric pressure. The films were grown on quartz glass and Si substrates by using an inductively coupled plasma-assisted reactive sputtering method. XRD-sin{sup 2}{Psi} measurements revealed that the films with M2 phase are under compressive stress in contrast to tensile stress of films with M1 phase. Scanning electron microscopy observations revealed characteristic crystal grain aspects with formation of periodical twin structure of M2 phase. Structural phase transition from M2 to tetragonal phases, accompanied by a resistance change, was confirmed to occur as the temperature rises. Growth of VO{sub 2} films composed of M2 phase crystalline is of strong interest for clarifying nature of Mott transition of strongly correlated materials.

  6. Cubic or monoclinic Y 2O 3:Eu 3+ nanoparticles by one step flame spray pyrolysis

    Science.gov (United States)

    Camenzind, Adrian; Strobel, Reto; Pratsinis, Sotiris E.

    2005-11-01

    Continuous, single-step synthesis of monocrystalline Y 2O 3:Eu 3+ nanophosphor particles (10-25 nm in diameter and 5 wt% Eu) was achieved by flame spray pyrolysis (FSP). The effect of FSP process parameters on materials properties was investigated by X-ray diffraction (XRD), nitrogen adsorption (BET) and transmission electron microscopy (TEM). Photoluminescence (PL) emission were measured as well as the time-resolved PL-intensity decay. Controlled synthesis of monoclinic or cubic Y 2O 3:Eu 3+ nanoparticles was achieved without post-treatment by controlling the high temperature residence time of these particles. The cubic nanoparticles exhibited longer decay times but lower maximum PL intensity than commercial micron-sized bulk Y 2O 3:Eu 3+ phosphor powder.

  7. A monoclinic polymorph of (1E,5E-1,5-bis(2-hydroxybenzylidenethiocarbonohydrazide

    Directory of Open Access Journals (Sweden)

    Bonell Schmitt

    2011-08-01

    Full Text Available The title compound, C15H14N4O2S, is a derivative of thioureadihydrazide. In contrast to the previously reported polymorph (orthorhombic, space group Pbca, Z = 8, the current study revealed monoclinic symmetry (space group P21/n, Z = 4. The molecule shows non-crystallographic C2 as well as approximate Cs symmetry. Intramolecular bifurcated O—H...(N,S hydrogen bonds, are present. In the crystal, intermolecular N—H...S hydrogen bonds and C—H...π contacts connect the molecules into undulating chains along the b axis. The shortest centroid–centroid distance between two aromatic systems is 4.5285 (12 Å.

  8. Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg2NiH4

    Energy Technology Data Exchange (ETDEWEB)

    Myers, W.R.; Richardson, T.J.; Rubin, M.D.; Wang, L-W.

    2001-10-01

    Ab initio total-energy density functional theory is used to investigate the low temperature (LT) monoclinic form of Mg2NiH4. The calculated minimum energy geometry of LT Mg2NiH4 is close to that determined from neutron diffraction data, and the NiH4 complex is close to a regular tetrahedron. The enthalpies of the phase change to high temperature (HT) pseudo-cubic Mg2NiH4 and of hydrogen absorption by Mg2Ni are calculated and compared with experimental values. LT Mg2NiH4 is found to be a semiconductor with an indirect band gap of 1.4 eV. The optical dielectric function of LT Mg2NiH4 differs somewhat from that of the HT phase. A calculated thin film transmittance spectrum is consistent with an experimental spectrum.

  9. Monoclinic phase transformation and mechanical durability of zirconia ceramic after fatigue and autoclave aging.

    Science.gov (United States)

    Mota, Yasmine A; Cotes, Caroline; Carvalho, Rodrigo F; Machado, João P B; Leite, Fabíola P P; Souza, Rodrigo O A; Özcan, Mutlu

    2017-10-01

    This study evaluated the influence of two aging procedures on the biaxial flexural strength of yttria-stabilized tetragonal zirconia ceramics. Disc-shaped zirconia specimens and (ZE: E.max ZirCAD, Ivoclar; ZT: Zirkon Translucent, Zirkonzahn) (N = 80) (∅:12 mm; thickness:1.2 mm, ISO 6872) were prepared and randomly divided into four groups (n = 10 per group) according to the aging procedures: C: Control, no aging; M: mechanical cycling (2 × 10(6) cycles/3.8 Hz/200 N); AUT: Aging in autoclave at 134°C, 2 bar for 24 h; AUT + M: Autoclave aging followed by mechanical cycling. After aging, the transformed monoclinic zirconia (%) were evaluated using X-ray diffraction and surface roughness was measured using atomic force microscopy. The average grain size was measured by scanning electron microscopy and the specimens were submitted to biaxial flexural strength testing (1 mm/min, 1000 kgf in water). Data (MPa) were statistically analyzed using 2-way analysis of variance and Tukey's test (α = 0.05). Aging procedures significantly affected (p = 0.000) the flexural strength data but the effect of zirconia type was not significant (p = 0.657). AUTZT (936.4 ± 120.9(b) ) and AUT + MZE (867.2 ± 49.3(b) ) groups presented significantly higher values (p autoclave aging alone or with mechanical aging increased the flexure strength but also induced higher transformation from tetragonal to monoclinic phase in both zirconia materials tested. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 1972-1977, 2017. © 2016 Wiley Periodicals, Inc.

  10. Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study.

    Science.gov (United States)

    Cerón, María Luisa; Herrera, Barbara; Araya, Paulo; Gracia, Francisco; Toro-Labbé, Alejandro

    2013-07-01

    We present a theoretical study of the water gas shift reaction taking place on zirconia surfaces modeled by monoclinic and tetragonal clusters. In order to understand the charge transfer between the active species, in this work we analyze the influence of the geometry of monoclinic and tetragonal zirconia using reactivity descriptors such as electronic chemical potential (μ), charge transfer (ΔN) and molecular hardness (η). We have found that the most preferred surface is tetragonal zirconia (tZrO2) indicating also that low charge transfer systems will generate less stable intermediates, that will allow to facilitate desorption process.

  11. Application of RPR to Monoclinic and Triclinic Symmetries: Initial Results on Elasticity of Single-Crystal Diopside

    Science.gov (United States)

    Isaak, D. G.; Ohno, I.

    2001-12-01

    In past years, the rectangular parallelepiped resonance (RPR) method has been used to measure single-crystal elastic moduli, and their temperature dependences, of several materials important to geophysics. The high-temperature elastic properties of cubic, orthorhombic, tetragonal, and trigonal crystals, in addition to polycrystals, have all been studied with the RPR method. One feature of the RPR method is that, in principle, all the single-crystal elastic moduli (Cij) can be obtained from a single spectral sweep. However, no materials with crystal symmetry lower than orthorhombic symmetry have been reported in RPR studies. We extend the RPR theory to monoclinic and triclinic crystal symmetries. With these developments, we are able to compute single-crystal resonant spectra using a set of assumed Cij for right-rectangular parallelepiped monoclinic specimens cut along the b and c axes, or monoclinic specimens cut along known, but arbitrary, axes. We present initial results showing the comparison of calculated and measured resonance modes for single-crystal monoclinic diopside. Our measured resonance spectrum on chrome diopside is markedly more consistent with the spectrum calculated from the elasticity data of Collins and Brown (PCM, 26, 7-13, 1998) using a specimen that is 72% diopside than the end-member diopside elasticity data reported by Levien et al. (PCM, 4, 105-113, 1979).

  12. Coexistence of different charge states in Ta-doped monoclinic HfO2: Theoretical and experimental approaches

    DEFF Research Database (Denmark)

    Taylor, M.A.; Alonso, R.E.; Errico, L.A.

    2010-01-01

    A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine hyperfine interactions in Ta-doped hafnium dioxide. Although the properties of monoclinic HfO2 have been the subject of several earlier studies, some aspects remain open. In particular, time dif...

  13. Phonon instability and pressure-induced isostructural semiconductor-semimetal transition of monoclinic V O2

    Science.gov (United States)

    He, Huabing; Gao, Heng; Wu, Wei; Cao, Shixun; Hong, Jiawang; Yu, Dehong; Deng, Guochu; Gao, Yanfeng; Zhang, Peihong; Luo, Hongjie; Ren, Wei

    2016-11-01

    Recent experiments have revealed an intriguing pressure-induced isostructural transition of the low temperature monoclinic V O2 and hinted to the existence of a new metallization mechanism in this system. The physics behind this isostructural phase transition and the metallization remains unresolved. In this work, we show that the isostructural transition is a result of pressure-induced instability of a phonon mode that relates to a CaC l2 -type of rotation of the oxygen octahedra, which alleviates, but does not completely remove, the dimerization and zigzagging arrangement of V atoms in the M1 phase. This phonon mode shows an increasing softening with pressure, ultimately leading to an isostructural phase transition characterized by the degree of the rotation of the oxygen octahedra. We also find that this phase transition is accompanied by an anisotropic compression, in excellent agreement with experiments. More interestingly, in addition to the experimentally identified M1' phase, we find a closely related M1 '' phase, which is nearly degenerate with the M1 ' phase. Unlike the M1 ' phase, which has a nearly pressure-independent electronic band gap, the gap of the M1 '' drops quickly at high pressures and vanishes at a theoretical pressure of about 40 GPa.

  14. Monoclinic BiVO{sub 4} with regular morphologies: Hydrothermal synthesis, characterization and photocatalytic properties

    Energy Technology Data Exchange (ETDEWEB)

    Li Haibin [School of Materials Science and Engineering, Central South University, Changsha 410083 (China)], E-mail: coastllee@hotmail.com; Liu Guocong [School of Materials Science and Engineering, Central South University, Changsha 410083 (China); Department of Chemistry, Yulin Normal University, Yulin 537000 (China); Duan Xuechen [School of Materials Science and Engineering, Central South University, Changsha 410083 (China)

    2009-05-15

    Monoclinic bismuth vanadate (BiVO{sub 4}) samples with regular morphologies were prepared by a facile hydrothermal process with Bi{sub 2}O{sub 3} and NH{sub 4}VO{sub 3} as starting materials. The physical and photophysical properties of the as-prepared samples were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), infrared spectroscopy (IR), and UV-vis diffuse reflectance spectroscopy (UV-vis). It was found that cuboid-like, square plate-like and flower-like BiVO{sub 4} could be readily obtained by tailoring the pH values of the reaction suspensions in the presence of CTAB. Both pH value and CTAB played crucial roles in the morphology evolution of the as-prepared samples. The bandgaps (E{sub g}) of cuboid-like, square plate-like and flower-like BiVO{sub 4} were 2.39 eV, 2.40 eV and 2.46 eV, respectively. The photocatalytic performance of the as-prepared BiVO{sub 4} was much better than that of P25 for photodegradation of methyl orange under sunlight irradiation. The photocatalytic activities of BiVO{sub 4} samples were highly related to their crystallinities and shapes.

  15. Vibrational Spectroscopy and Phonon-Related Properties of the L-Aspartic Acid Anhydrous Monoclinic Crystal.

    Science.gov (United States)

    Silva, A M; Costa, S N; Sales, F A M; Freire, V N; Bezerra, E M; Santos, R P; Fulco, U L; Albuquerque, E L; Caetano, E W S

    2015-12-10

    The infrared absorption and Raman scattering spectra of the monoclinic P21 l-aspartic acid anhydrous crystal were recorded and interpreted with the help of density functional theory (DFT) calculations. The effect of dispersive forces was taken into account, and the optimized unit cells allowed us to obtain the vibrational normal modes. The computed data exhibits good agreement with the measurements for low wavenumbers, allowing for a very good assignment of the infrared and Raman spectral features. The vibrational spectra of the two lowest energy conformers of the l-aspartic molecule were also evaluated using the hybrid B3LYP functional for the sake of comparison, showing that the molecular calculations give a limited description of the measured IR and Raman spectra of the l-aspartic acid crystal for wavenumbers below 1000 cm(-1). The results obtained reinforce the need to use solid-state calculations to describe the vibrational properties of molecular crystals instead of calculations for a single isolated molecule picture even for wavenumbers beyond the range usually associated with lattice modes (200 cm(-1) < ω < 1000 cm(-1)).

  16. Switch effect of the nonquantized intrinsic spin Hall conductivity in monolayered monoclinic transition metal dichalcogenides

    Science.gov (United States)

    Lin, Xianqing; Ni, Jun

    2017-07-01

    First-principles calculations have been performed to study the intrinsic spin Hall effect (SHE) and its behavior under vertical electric field in monoclinic transition metal dichalcogenide monolayers (1T‧-MX2 with M  =  Mo, W and X  =  S, Se, Te). We find that the pristine systems exhibit nonquantized intrinsic spin Hall conductivity (SHC) due to the unconserved spin around the direct band gaps though they have nontrivial band topology. The unconserved spin is attributed to the band crossings at Fermi levels for systems without spin-orbit coupling and the distinct composition of the band states around the crossings. Despite the nonquantization of SHC, calculations with the hybrid functional predict SHC approaching the quantized value in W based systems, especially 1T‧-WTe2, which has been realized in experiments. More interesting, a sharp drop of SHC to almost zero in semiconducting systems induced by vertical electric field is observed at the topological phase transition point, suggesting that such systems exhibit a strong switch effect of SHC. In contrast, the switch effect is weak in semi-metallic systems, where the SHC decreases almost continuously with increasing field strength for the chemical potential around the Fermi levels. Our findings suggest potential applications of the pristine 1T‧-MX2 and those under vertical electric field in spintronics devices by utilizing the intrinsic SHE of their bulk states.

  17. Single crystalline monoclinic La0.7Sr0.3MnO3 nanowires with high temperature ferromagnetism

    Energy Technology Data Exchange (ETDEWEB)

    Carretero-Genevrier, Adrian [ICMAB, Barcelona, Spain; Gazquez Alabart, Jaume [ORNL; Idrobo Tapia, Juan C [ORNL; Oro, Judith [ICMAB, Barcelona, Spain; Arbiol, Jordi [ICMAB, Barcelona, Spain; Varela del Arco, Maria [ORNL; Ferain, Etienne [Universite catholique de Louvain, Belgium (UCL); Rodriguez-Carvajal, Juan [Institut Laue-Langevin (ILL); Puig, Teresa [ICMAB, Barcelona, Spain; Mestres, Narcis [ICMAB, Barcelona, Spain; Obradors, Xavier [ICMAB, Barcelona, Spain

    2011-01-01

    Porous mixed-valent manganese oxides are a group of multifunctional materials that can be used as molecular sieves, catalysts, battery materials, and gas sensors. However, material properties and thus activity can vary significantly with different synthesis methods or process conditions, such as temperature and time. Here, we report on a new synthesis route for MnO{sub 2} and LaSr-doped molecular sieve single crystalline nanowires based on a solution chemistry methodology combined with the use of nanoporous polymer templates supported on top of single crystalline substrates. Because of the confined nucleation in high aspect ratio nanopores and of the high temperatures attained, new structures with novel physical properties have been produced. During the calcination process, the nucleation and crystallization of {var_epsilon}-MnO{sub 2} nanoparticles with a new hexagonal structure is promoted. These nanoparticles generated up to 30 {mu}m long and flexible hexagonal nanowires at mild growth temperatures (T{sub g} = 700 C) as a consequence of the large crystallographic anisotropy of {var_epsilon}-MnO{sub 2}. The nanocrystallites of MnO{sub 2} formed at low temperatures serve as seeds for the growth of La{sub 0.7}Sr{sub 0.3}MnO{sub 3} nanowires at growth temperatures above 800 C, through the diffusion of La and Sr into the empty 1D-channels of {var_epsilon}-MnO{sub 2}. Our particular growth method has allowed the synthesis of single crystalline molecular sieve (LaSr-2 x 4) monoclinic nanowires with composition La{sub 0.7}Sr{sub 0.3}MnO{sub 3} and with ordered arrangement of La{sup 3+} and Sr{sup 2+} cations inside the 1D-channels. These nanowires exhibit ferromagnetic ordering with strongly enhanced Curie temperature (T{sub c} > 500 K) that probably results from the new crystallographic order and from the mixed valence of manganese.

  18. Polarization-dependent angular distribution of the absorption behavior in Ytterbium-doped monoclinic LYB and LGB compounds

    Science.gov (United States)

    Gebremichael, W.; Petit, Y.; Rouzet, S.; Fargues, A.; Veber, P.; Velazquez, M.; Jubera, V.; Canioni, L.; Manek-Hönninger, I.

    2017-02-01

    In this contribution we detail the full characterization of the anisotropy of the absorption properties of two different Yb-doped monoclinic borate compounds under polarized light. The studied crystals are Li6(Gd)0.75Yb0.25(BO3)3 and Li6Y0.75Yb0.25(BO3)3, respectively, grown by the Czochralski method. We focused on the study of their absorption at the zero line transition as a function of the polarization direction of the incident light for two different crystal cuts of each compound. We discuss the different Eigen frames that must be considered in these materials due to their monoclinic character, as well as the optimal crystal orientation for the considered absorption and the potential influences when used as laser materials.

  19. Influence of downsizing of zeolite crystals on the orthorhombic ↔ monoclinic phase transition in pure silica MFI-type

    Science.gov (United States)

    Kabalan, Ihab; Michelin, Laure; Rigolet, Séverinne; Marichal, Claire; Daou, T. Jean; Lebeau, Bénédicte; Paillaud, Jean-Louis

    2016-08-01

    The impact of crystal size on the transition orthorhombic ↔ monoclinic phase in MFI-type purely silica zeolites is investigated between 293 and 473 K using 29Si MAS NMR and powder X-ray diffraction. Three silicalite-1 zeolites are synthesized: a material constituted of micron-sized crystals, pseudospherical nanometer-sized crystals and hierarchical porous zeolites with a mesoporous network created by the use of a gemini-type diquaternary ammonium surfactant giving nanosheet zeolites. Our results show for the first time that the orthorhombic ↔ monoclinic phase transition already known for micron-sized particles also occurs in nanometer-sized zeolite crystals whereas our data suggest that the extreme downsizing of the zeolite crystal to one unit cell in thickness leads to an extinction of the phase transition.

  20. Analysis of tetragonal to monoclinic phase transformation caused by accelerated artificial aging and the effects of microstructure in stabilized zirconia

    Science.gov (United States)

    Lucas, Thomas J.

    This investigation addresses the issue that yttria stabilized zirconia is being used as a dental biomaterial without substantial evidence of its long-term viability. Furthermore, stabilized zirconia (SZ) undergoes low temperature degradation (LTD), which can lead to roughening of the surface. A rougher exterior can lead to increased wear of the antagonist in the oral environment. Despite the LTD concerns, SZ is now widely used in restorative dentistry, including full contour crowns. A comparison of aging methods to determine the role of artificial aging on inducing the transformation has not been extensively studied. Therefore, simulations of the transformation process were investigated by comparing different methods of accelerated aging. The rejected null hypothesis is that the temperature of aging treatment will not affect the time required to cause measurable monoclinic transformation of yttria stabilized zirconia. The transformation of SZ starts at the surface and progresses inward; however, it is unclear whether the progression is constant for different aging conditions. This investigation analyzed the depth of transformation as a function of aging conditions for stabilized zirconia in the top 5-6 mum from the surface. The rejected null hypothesis is that the transformation amount is constant throughout the first six micrometers from the surface. The effects of grain size on the amount of monoclinic transformation were also investigated. This study aimed to determine if the grain size of partially stabilized zirconia affects the amount of monoclinic transformation, surface roughness, and property degradation due to aging. The rejected null hypothesis is that the grain size will not affect the amount of monoclinic transformation, thus have no effect on surface roughening or property degradation. The final part of this study addresses the wear of enamel when opposing zirconia by observing how grain size and aging affected the wear rate of an enamel antagonist

  1. Batteries: encapsulated monoclinic sulfur for stable cycling of li-s rechargeable batteries (adv. Mater. 45/2013).

    Science.gov (United States)

    Moon, San; Jung, Young Hwa; Jung, Wook Ki; Jung, Dae Soo; Choi, Jang Wook; Kim, Do Kyung

    2013-12-03

    On page 6547 Do Kyung Kim, Jang Wook Choi and co-workers describe a highly aligned and carbon-encapsulated sulfur cathode synthesized with an AAO template that exhibits a high and long cycle life, and the best rate capability based on the complete encapsulation of sulfur (physical) and implementation of the monoclinic sulfur phase (chemical). © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Study of magnetic and magnetocaloric properties of monoclinic and triclinic spin chain CoV2O6

    Science.gov (United States)

    Nandi, Moumita; Mandal, Prabhat

    We have investigated magnetic and magnetocaloric properties of both monoclinic and triclinic phases of CoV2O6 from magnetization and heat capacity measurements. Conventional and inverse magnetocaloric effects have been observed in both phases of CoV2O6. For a field change from 0 to 7 T, maximum values of magnetic entropy change and adiabatic temperature change reach 11.8 J kg-1 K-1 and 9.5 K respectively for monoclinic CoV2O6 while the corresponding values reach 12.1 J kg-1 K-1 and 13.1 K for triclinic CoVO6. Particularly for triclinic CoVO6, the magnetocaloric parameters are quite large in low or moderate field range. Apart from this, we have constructed magnetic phase diagram of monoclinic CoV2O6 where field-induced complex magnetic phases appear below a certain critical temperature 6 K when external magnetic field is applied along crystallographic easy axis.

  3. Solvothermal, chloroalkoxide-based synthesis of monoclinic WO(3) quantum dots and gas-sensing enhancement by surface oxygen vacancies.

    Science.gov (United States)

    Epifani, Mauro; Comini, Elisabetta; Díaz, Raül; Andreu, Teresa; Genç, Aziz; Arbiol, Jordi; Siciliano, Pietro; Faglia, Guido; Morante, Joan R

    2014-10-01

    We report for the first time the synthesis of monoclinic WO3 quantum dots. A solvothermal processing at 250 °C in oleic acid of W chloroalkoxide solutions was employed. It was shown that the bulk monoclinic crystallographic phase is the stable one even for the nanosized regime (mean size 4 nm). The nanocrystals were characterized by X-ray diffraction, High resolution transmission electron microscopy, X-ray photoelectron spectroscopy, UV-vis, Fourier transform infrared and Raman spectroscopy. It was concluded that they were constituted by a core of monoclinic WO3, surface covered by unstable W(V) species, slowly oxidized upon standing in room conditions. The WO3 nanocrystals could be easily processed to prepare gas-sensing devices, without any phase transition up to at least 500 °C. The devices displayed remarkable response to both oxidizing (nitrogen dioxide) and reducing (ethanol) gases in concentrations ranging from 1 to 5 ppm and from 100 to 500 ppm, at low operating temperatures of 100 and 200 °C, respectively. The analysis of the electrical data showed that the nanocrystals were characterized by reduced surfaces, which enhanced both nitrogen dioxide adsorption and oxygen ionosorption, the latter resulting in enhanced ethanol decomposition kinetics.

  4. Petrology of Karoo volcanic rocks in the southern Lebombo monocline, Mozambique

    Science.gov (United States)

    Melluso, Leone; Cucciniello, Ciro; Petrone, Chiara M.; Lustrino, Michele; Morra, Vincenzo; Tiepolo, Massimo; Vasconcelos, Lopo

    2008-11-01

    The Karoo volcanic sequence in the southern Lebombo monocline in Mozambique contains different silicic units in the form of pyroclastic rocks, and two different basalt types. The silicic units in the lower part of the Lebombo sequence are formed by a lower unit of dacites and rhyolites (67-80 wt.% SiO 2) with high Ba (990-2500 ppm), Zr (800-1100 ppm) and Y (130-240 ppm), which are part of the Jozini-Mbuluzi Formation, followed by a second unit, interlayered with the Movene basalts, of high-SiO 2 rhyolites (76-78 wt.%; the Sica Beds Formation), with low Sr (19-54 ppm), Zr (340-480 ppm) and Ba (330-850 ppm) plus rare quartz-trachytes (64-66 wt.% SiO 2), with high Nb and Rb contents (240-250 and 370-381 ppm, respectively), and relatively low Zr (450-460 ppm). The mafic rocks found at the top of the sequence are basalts and ferrobasalts belonging to the Movene Formation. The basalts have roughly flat mantle-normalized incompatible element patterns, with abundances of the most incompatible elements not higher than 25 times primitive mantle. The ferrobasalt has TiO 2 ˜ 4.7 wt.%, Fe 2O 3t = 16 wt.%, and high Y (100 ppm), Zr (420 ppm) and Ba (1000 ppm). The Movene basalts have initial (at 180 Ma) 87Sr/ 86Sr = 0.7052-0.7054 and 143Nd/ 144Nd = 0.51232, and the Movene ferrobasalt has even lower 87Sr/ 86Sr (0.70377) and higher 143Nd/ 144Nd (0.51259). The silicic rocks show a modest range of initial Sr-( 87Sr/ 86Sr = 0.70470-0.70648) and Nd-( 143Nd/ 144Nd = 0.51223-0.51243) isotope ratios. The less evolved dacites could have been formed after crystal fractionation of oxide-rich gabbroic cumulates from mafic parental magmas, whereas the most silica-rich rhyolites could have been formed after fractional crystallization of feldspars, pyroxenes, oxides, zircon and apatite from a parental dacite magma. The composition of the Movene basalts imply different feeding systems from those of the underlying Sabie River basalts.

  5. Growth, vibrational and luminescence analysis of monoclinic KGd(1-x)Prx(WO4)2 (x=0.005, 0.02, 0.05) single crystals

    Science.gov (United States)

    Thangaraju, D.; Moorthy Babu, S.; Durairajan, A.; Balaji, D.; Samuel, P.; Hayakawa, Y.

    2013-01-01

    Growth of pure KGW, 0.5, 2 and 5 wt% Pr3+ doped KGd(WO4)2 single crystals were carried out using top seeded solution growth (TSSG) method with K2WO4 as flux. Growth parameters that include the cooling rate and pulling rate were modified to achieve transparent doped crystals to that of pure crystals. Optically polished samples were used for optical and structural studies. Structure of grown crystals was confirmed and lattice parameter values were calculated using single crystal X-ray diffractometer. Both pure and doped crystals belong to the monoclinic phase with C2/c space group. When compared to pure matrix of KGW, some notable changes were observed in the lattice parameter values of doped crystals. It may be due to the ionic radii mismatch of replacing praseodymium ion in the place of gadolinium ion. Absorption and emission measurements were carried out for the 2 mm thick polished samples. The doped samples show a very good transparency with an intense absorption band around the blue region of the spectrum with additional absorption peaks in the IR region as well. Strong red emission was observed in the emission spectrum. The energy levels and their corresponding transitions were figured out in Pr3+ ions inside the matrix. Emission characteristics were compared for different dopant concentration. Raman spectra reveal the intense tungstate vibrational modes in the higher frequency region. Comparison of pure and doped samples reveal that there is no significant change in vibrational modes at higher doping concentration.

  6. Synthesis of Monoclinic Form of Gd2-xNaxCuO4 by Direct Precipitation from Molten Salt

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    A new phase of Gd2-xNaxCuO4 was synthesized by direct precipitation from the mixture of Gd2O3 and CuO in the molten KOH/NaOH/KNO3 solution at temperature as low as 280° C. The resulting precipitate was characterized by using SEM, XRD, EDX, XPS and magnetic method. The XRD data indicate that the precipitated Gd2-xNaxCuO4 is monoclinic with lattice parameters a=8.6816(A), b=3.7233(A). C=6.0796(A), α =γ =90°, β =108.75° and V=186.1(A)3.

  7. Static deformation of two welded monoclinic elastic half-spaces due to a long inclined strike-slip fault

    Indian Academy of Sciences (India)

    Anil Kumar; Sarvajit Singh; Jagdish Singh

    2002-06-01

    Static deformation of two monoclinic elastic half-spaces in welded contact due to a long inclined strike-slip fault situated in one of the half-spaces is studied analytically and numerically. Closedform algebraic expressions for the displacement at any point of the medium are obtained. The variation of the displacement at the interface with the horizontal distance from the fault is studied. The effect of anisotropy on the displacement field is examined. It is found that while the anisotropy of the source half-space has a significant effect on the displacement at the interface, the anisotropy of the other half-space has only a marginal effect.

  8. Doping induced structural transformation in tungsten trioxide

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhijie [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054 (China); Wu, Shiyun [School of Physics and Mech-Tronic Engineering, Sichuan University of Arts and Science, Dazhou 635000 (China); Wang, Zhiguo, E-mail: zgwang@uestc.edu.cn [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054 (China); Fu, Y.Q., E-mail: richard.fu@northumbria.ac.uk [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054 (China); Department of Physics and Electrical Engineering, Faculty of Engineering and Environment, University of Northumbria, Newcastle upon Tyne, NE1 8ST (United Kingdom)

    2016-07-05

    Effects of dopants on structural stability of monoclinic WO{sub 3} were studied using density functional theory. Transformation from monoclinic to cubic crystal structures was obtained by gradually increasing doping concentrations of both rhenium (Re) and electrons inside the monoclinic WO{sub 3}, whereas a large distortion of WO{sub 6} octahedra was observed by gradually increasing doping concentrations of both niobium (Nb) and holes inside the monoclinic WO{sub 3}. It was verified that Re{sub x}W{sub 1-x}O{sub 3} has a cubic structure if x is larger than 0.375, and the transformation from monoclinic to cubic structure is mainly dependent on the occupancy of the W 5d orbital. The elastic characteristics of the Re{sub x}W{sub 1-x}O{sub 3} decrease with the increase of the content of Re in the range of 0.375 ≤ x ≤ 0.875. - Highlights: • Solid state transformations induced by doping in WO{sub 3} were investigated. • Mechanisms of structure transformation induced by doping were clarified. • Re{sub x}W{sub 1-x}O{sub 3} has a cubic structure as x is larger than 0.375. • Electron doping induces the monoclinic to cubic transformation.

  9. DFT insights into the electronic and optical properties of fluorine-doped monoclinic niobium pentoxide (B-Nb{sub 2}O{sub 5}:F)

    Energy Technology Data Exchange (ETDEWEB)

    El-Shazly, Tamer S.; Rehim, Sayed S.A. [Ain-Shams University, Chemistry Department, Faculty of Science, Cairo (Egypt); Hassan, Walid M.I. [Cairo University, Chemistry Department, Faculty of Science, Giza (Egypt); Allam, Nageh K. [American University in Cairo, Energy Materials Lab (EML), School of Sciences and Engineering, New Cairo (Egypt)

    2016-09-15

    We report on the effect of fluorine doping on the electronic structure and optical properties of monoclinic niobium pentoxide (B-Nb{sub 2}O{sub 5}) as revealed by the first principles calculations. Density functional theory (DFT) along with generalized gradient approximation (GGA) at the revised Perdew-Burke-Ernzerhof (PBEsol) exchange-correlation functional was used in this study. The band calculations revealed that the studied materials are indirect bandgap semiconductors, with bandgap energies of 2.67 and 2.28 eV for the undoped and F-doped B-Nb{sub 2}O{sub 5}, respectively. Upon doping B-Nb{sub 2}O{sub 5}, the Fermi level shifts towards the conduction band, allowing optical absorption in the visible region with enhanced transmittance in the wavelength range 400-1000 nm. The calculated static refractive index of the undoped B-Nb{sub 2}O{sub 5} is in good agreement with the reported experimental value, which is enhanced upon F-incorporation resulting in cladding properties for the F-doped B-Nb{sub 2}O{sub 5}. Also, the effective mass of free charge carriers increased upon F-doping. The enhanced properties were attributed to the effect of the excessive valent electron of the incorporated F atom. (orig.)

  10. Surfactant-free synthesis of hyperbranched monoclinic bismuth vanadate and its applications in photocatalysis, gas sensing, and lithium-ion batteries.

    Science.gov (United States)

    Zhao, Yu; Xie, Yi; Zhu, Xi; Yan, Si; Wang, Sunxi

    2008-01-01

    Hyperbranched monoclinic BiVO(4) (h-BiVO(4)) has been synthesized on a large scale and with good uniformity by a surfactant-free hydrothermal route. h-BiVO(4) consists of four trunks with branches distributed on opposite sides. From observation of the intermediates at an early stage of the reaction process, it can be seen that during formation h-BiVO(4) has different growth rates along the a, b, and c axes. Based on crystal structure analysis and experimental results, h-BiVO(4) shows preferential growth along the [100] direction, and subsequently, along the [010] and [001] directions. As-synthesized h-BiVO(4) exhibits excellent photocatalytic ability in the photodegradation reaction of an aqueous solution of RB under visible light. Electrochemical measurements predict that h-BiVO(4) possesses high sensitivity to formaldehyde and ethanol gases, favorable discharge capacity, and capacity retention, which indicate potential applications in the fields of sensing devices and lithium-ion batteries.

  11. Magnetic properties of monoclinic lanthanide metaborates, Ln(BO2)3, Ln  =  Pr, Nd, Gd, Tb

    Science.gov (United States)

    Mukherjee, P.; Suard, E.; Dutton, S. E.

    2017-10-01

    The bulk magnetic properties of the lanthanide metaborates, Ln(BO2)3, Ln  =  Pr, Nd, Gd, Tb are studied using magnetic susceptibility, heat capacity and isothermal magnetisation measurements. They are found to crystallise in a monoclinic structure containing chains of magnetic Ln 3+ and could therefore exhibit features of low-dimensional magnetism and frustration. Pr(BO2)3 is found to have a non-magnetic singlet ground state. No magnetic ordering is observed down to 0.4 K for Nd(BO2)3. Gd(BO2)3 exhibits a sharp magnetic transition at 1.1 K, corresponding to 3D magnetic ordering. Tb(BO2)3 shows two magnetic ordering features at 1.05 K and 1.95 K. A magnetisation plateau at a third of the saturation magnetisation is seen at 2 K for both Nd(BO2)3 and Tb(BO2)3, which persists in an applied field of 14 T. This is proposed to be a signature of quasi 1D behaviour in Nd(BO2)3 and Tb(BO2)3.

  12. Tetrakis(μ2-2,2-dimethylpropanoato-κ2O,O′bis[(pyridine-κNcopper(II]: a monoclinic polymorph

    Directory of Open Access Journals (Sweden)

    Lailatun Nazirah Ozair

    2010-05-01

    Full Text Available The structure of the dinuclear title complex, [Cu2(C5H9O24(C5H5N2], represents a monoclinic polymorph of the previously reported triclinic form [Blewett et al. (2006. Acta Cryst. E62, m420–m422]. Each carboxylate group is bidentate bridging and the distorted octahedral geometry about each CuII atom is completed by a pyridine N atom and the other Cu atom [Cu...Cu = 2.6139 (7 Å]. In the crystal, molecules are connected into supramolecular chains via π–π interactions formed by the pyridine rings [centroid–centroid distance = 3.552 (3 Å] and these are connected into a two-dimensional array in the ac plane by C—H...π contacts. One of the tert-butyl groups is disordered over two orientations in a 0.734 (6:0.266 (6 ratio.

  13. Ab initio calculation of electron-phonon coupling in monoclinic β-Ga2O3 crystal

    Science.gov (United States)

    Ghosh, Krishnendu; Singisetti, Uttam

    2016-08-01

    The interaction between electrons and vibrational modes in monoclinic β-Ga2O3 is theoretically investigated using ab-initio calculations. The large primitive cell of β-Ga2O3 gives rise to 30 phonon modes all of which are taken into account in transport calculation. The electron-phonon interaction is calculated under density functional perturbation theory and then interpolated using Wannier-Fourier interpolation. The long-range interaction elements between electrons and polar optical phonon (POP) modes are calculated separately using the Born effective charge tensor. The direction dependence of the long-range POP coupling in a monoclinic crystal is explored and is included in the transport calculations. Scattering rate calculations are done using the Fermi golden rule followed by solving the Boltzmann transport equation using the Rode's method to estimate low field mobility. A room temperature mobility of 115 cm2/V s is observed. Comparison with recent experimentally reported mobility is done for a wide range of temperatures (30 K-650 K). It is also found that the POP interaction dominates the electron mobility under low electric field conditions. The relative contribution of the different POP modes is analyzed and the mode 21 meV POP is found to have the highest impact on low field electron mobility at room temperature.

  14. First Principles Calculation of Elastic Constants of Monoclinic HfO2 Thin Film%单斜相HfO2薄膜弹性常数的第一性原理计算

    Institute of Scientific and Technical Information of China (English)

    蔺玲; 邵淑英; 李静平

    2013-01-01

    用电子束蒸发沉积在K9玻璃基底上镀制HfO2薄膜,沉积温度为200℃,蒸发速率为0.03 nm/s.由X射线衍射谱可知薄膜出现明显结晶,且为单斜相和正交相混合结构,其中单斜相占明显优势.用Jade5软件分析得到单斜相HfO2的晶格常数a,b,c以及晶格矢量a和c之间的夹角β.基于得到的晶格常数建立了单斜相HfO2薄膜的晶体结构模型.同时建立固态单斜相HfO2的晶体结构模型进行对比.通过密度泛函理论(DFT)框架下的平面超软赝势法,采用两种不同的交换关联函数:局域密度近似(LDA)中的CA-PZ和广义梯度近似(GGA)中的质子平衡方程(PBE),计算了薄膜态和固态单斜晶相HfO2的弹性刚度系数矩阵Gij和弹性柔度系数矩阵Sij,Reuss模型、Voigt模型和Hill理论下的体积模量和剪切模量,材料平均杨氏模量和泊松比.此外还计算得到薄膜态和固态单斜晶相HfO2在不同方向上的杨氏模量.%HfO2 films are deposited by electron beam evaporation at a deposition rate of 0.03 nm/s and deposition temperature of 200 ℃ on K9 glass substrates. The films are observed to show a mixed structure of monoclinic and orthorhombic phase through X-ray diffraction and monoclinic phase is of obvious advantages. The structure parameters a, b, c and angel β of monoclinic HfO2 films are obtained using Jade5 software, based on which the crystal structure model is built. While solid crystal monoclinic HfO2 model is built to compare with the thin film one. Elastic stiffness constants of monoclinic HfO2 thin film and solid crystal are investigated using the plane waves ultrasoft pseudopotential technique based on the density functional theory (DFT) under two different exchange correlation functions of local density approximation (LDA) CA-PZ and generalized gradient approximation (GGA) PBE. Reuss, Voigt and Hill theories are used to estimate the bulk, shear and average Young's moduli and Possion ratio for polycrystalline HfO2

  15. A simple and low-cost combustion method to prepare monoclinic VO2 with superior thermochromic properties

    Science.gov (United States)

    Cao, Ziyi; Xiao, Xiudi; Lu, Xuanming; Zhan, Yongjun; Cheng, Haoliang; Xu, Gang

    2016-12-01

    In this approach, the VO2 nanoparticles have been successfully fabricated via combusting the low-cost precursor solution consisted of NH4VO3, C2H6O2 and C2H5OH. By the XRD, TEM and XPS analysis, it can be found that the synthetic monoclinic VO2 is single crystal and no impurity is defined. After dispersing the VO2 nanoparticles into the polymer, the solar modulation of VO2-based composite film is up to 12.5% with luminous transmission and haze around 62.2% and 0.5%, respectively. In other words, the composite films show high performance of thermochromic properties. This could open an efficient way to fabricate low-cost and large-scale VO2 (M) nanoparticles and thermochromic films.

  16. Neutron diffraction observations of ferroelastic domain switching and tetragonal-to-monoclinic transformation in Ce-TZP

    Energy Technology Data Exchange (ETDEWEB)

    Kisi, E.H. [Univ. of Newcastle, Callaghan, New South Wales (Australia). Dept. of Mechanical Engineering; Kennedy, S.J.; Howard, C.J. [Australian Nuclear Science and Technology Organisation, Menai, New South Wales (Australia). Neutron Scattering Group

    1997-03-01

    In-situ neutron diffraction has been used to study the plastic deformation of a tetragonal zirconia polycrystal stabilized with 12 mol% ceria under compressive loads up to 1.6 GPa. The development of significant plastic strain in the ceramic has been found to be due to a combination of ferroelastic switching and the tetragonal-to-monoclinic phase transformation, both beginning at {approximately}1.2 GPa. Evidence of a strong coupling between the two phenomena is present. Both transitions are partially reversed on removal of the load. The linear elastic response of the a and c crystal axes of the parent tetragonal phase suggests that the ferroelastic switching occurs directly by a shear mechanism rather than via a cubic intermediate state. Anisotropic distortion of the tetragonal unit cell, as the critical stress is approached, gives some insight into the shear transformation mechanisms.

  17. Density functional theory analysis of Raman frequency modes of monoclinic zirconium oxide using Gaussian basis sets and isotopic substitution.

    Science.gov (United States)

    Daramola, Damilola A; Muthuvel, Madhivanan; Botte, Gerardine G

    2010-07-29

    Geometry and vibration properties for monoclinic zirconium oxide were studied using Gaussian basis sets and LDA, GGA, and B3LYP functionals. Bond angles, bond lengths, lattice parameters, and Raman frequencies were calculated and compared to experimental values. Bond angles and lengths were found to agree within experimental standard deviations. The B3LYP gave the best performance of all three functionals with a percent error of 1.35% for the lattice parameters while the average difference between experimental and calculated Raman frequency values was -3 cm(-1). The B3LYP functional was then used to assign the atomic vibrations causing each frequency mode using isotopic substitution of (93.40)Zr for (91.22)Zr and (18.00)O for (16.00)O. This resulted in seven modes assigned to the Zr atom, ten modes to the O atom, and one mode being a mixture of both.

  18. Surface, optical characteristics and photocatalytic ability of Scheelite-type monoclinic Bi{sub 3}FeMo{sub 2}O{sub 12} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Nie, Xinming, E-mail: nxinming@jsnu.edu.cn; Wulayin, Wumitijiang; Song, Tingting; Wu, Minxiao; Qiao, Xuebin, E-mail: qiaoxb@jsnu.edu.cn

    2016-11-30

    Highlights: • Scheelite-type photocatalyst Bi{sub 3}FeMo{sub 2}O{sub 12} with B-superstructure was developed. • Bi{sub 3}FeMo{sub 2}O{sub 12} has high efficient optical absorption in visible wavelength region. • The narrow band energy 2.3 eV was characterized by direct allowed type. • It presents efficient photodegradation on RhB dye solution driven by visible-light. - Abstract: Bi{sub 3}FeMo{sub 2}O{sub 12} nanoparticles with the Scheelite-type monoclinic structure were prepared by the Pechini synthesis. The Bi{sub 3}FeMo{sub 2}O{sub 12} nanoparticle has a size of about 50 nm. The phase formation and structural characteristic were studied by X-ray diffraction (XRD) patterns and Rietveld refinements. The Scheelite framework is characterized by a superstructure constructed by the ordered arrangement of Fe/Mo tetrahedral on the B sites. The surface characteristics of Bi{sub 3}FeMo{sub 2}O{sub 12} nanoparticles were studied by the measurements such as the scanning electron microscope (SEM), the transmission electron microscopy (TEM), and the N{sub 2}-adsorption–desorption isotherm. Bi{sub 3}FeMo{sub 2}O{sub 12} nanoparticles present an efficient optical absorption in a wide wavelength region from UV to 540 nm. The band gap energy was decided to be 2.3 eV and characterized by a direct allowed electronic optical transition. The photocatalytic activity of Bi{sub 3}FeMo{sub 2}O{sub 12} nanoparticles was confirmed by the photodegradation of the rhodamine B (RhB) dye solution. The experiments indicate that the Scheelite-type molybdate could be a potential candidate of a visible-light-driven photocatalyst.

  19. A first principles study of structural stability, electronic structure and mechanical properties of beryllium alanate BeAlH{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Santhosh, M.; Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com; Priyanga, G. Sudha; Cinthia, A. Jemmy [Department of physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India); Kanagaprabha, S. [Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu 628003 (India); Iyakutti, K. [Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)

    2015-06-24

    Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of BeAlH{sub 5} for monoclinic crystal structures with two different types of space group namely P2{sub 1} and C{sub 2}/c. Among the considered structures monoclinic (P2{sub 1}) phase is found to be the most stable at ambient condition. The structural phase transition from monoclinic (P2{sub 1}) to monoclinic (C{sub 2}/c) phase is observed in BeAlH{sub 5}. The electronic structure reveals that this compound is insulator. The calculated elastic constants indicate that this material is mechanically stable at ambient condition.

  20. Monoclinic superstructure of Pr{sub 3}Rh{sub 4}Ge{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Vosswinkel, Daniel; Hoffmann, Rolf-Dieter; Greiwe, Magnus; Eul, Matthias; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

    2016-07-01

    Pr{sub 3}Rh{sub 4}Ge{sub 4} was synthesized by melting of the elements in an arc-melting furnace followed by annealing in a sealed tantalum ampoule in a muffle furnace. Structure refinement was based on temperature dependent single-crystal X-ray diffractometer data. At ambient temperature Pr{sub 3}Rh{sub 4}Ge{sub 4} adopts the U{sub 3}Ni{sub 4}Si{sub 4} type structure with strongly enhanced anisotropic displacement parameters for Rh1. Below 230 K additional reflections start to appear and at 110 K the structure could be described with the (3+1)D superspace group I2/m(α0γ)00; α=1/2, γ=1/2; (Z=2). This commensurately modulated structure could be refined with 1448 F{sup 2} values, 39 variables and residuals of wR=0.0417 for the main reflections and wR=0.1520 for the satellites of 1{sup st} order, [a=408.36(2), b=421.12(3) and c=2504.4(2) pm]. The commensurate description could be transformed to a 3D supercell with space group A2/m and Z=4: a=816.72(2), b=421.12(3), c=2537.5(1) pm, β=99.26(1) , 1448 F{sup 2} values, 69 variables and wR=0.0499. The relation of the U{sub 3}Ni{sub 4}Si{sub 4} type structure, the (3+1)D modulated and the 3D supercell is discussed on the basis of a group-subgroup scheme. Temperature dependent magnetic susceptibility data reveal Curie-Weiss paramagnetism with an experimental moment of 3.72(2) μ{sub B}/Pr atom and a Weiss constant of -12.6(5) K. No magnetic ordering is evident down to 3 K.

  1. A third monoclinic polymorph of 3,4,5-trihydroxybenzoic acid monohydrate

    Directory of Open Access Journals (Sweden)

    Güneş Demirtaş

    2011-06-01

    Full Text Available The title compound, C7H6O5·H2O, is a new polymorph of the structures reported by Jiang et al. (2000 [Acta Cryst. C56, 594–595] and Okabe et al. (2001 [Acta Cryst. E57, o764–o766]. The gallic acid molecule is essentially planar (r.m.s. deviation = 0.550 Å. An intramolecular O—H...O hydrogen bond occurs in the gallic acid molecule, which is linked to the water molecule by a further O—H...O hydrogen bond. In the crystal, the components are linked by O—H...O hydrogen bonds. The hydrogen-bonding pattern differs from those reported for the previous polymorphs.

  2. High pressure monoclinic phases of Sb{sub 2}Te{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Souza, S.M.; Poffo, C.M.; Triches, D.M. [Departamento de Engenharia Mecanica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Lima, J.C. de, E-mail: fsc1jcd@fisica.ufsc.br [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Grandi, T.A. [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Polian, A.; Gauthier, M. [Physique des Milieux Denses, IMPMC, CNRS-UMR 7590, Universite Pierre et Marie Curie-Paris 6, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

    2012-09-15

    The effect of pressure on nanostructured rhombohedral {alpha}-Sb{sub 2}Te{sub 3} (phase I) was investigated using X-ray diffraction (XRD) and Raman spectroscopy (RS) up to 19.2 and 25.5 GPa, respectively. XRD patterns showed two new high pressure phases (named phases II and III). From a Rietveld refinement of XRD patterns of {alpha}-Sb{sub 2}Te{sub 3}, the unit cell volume as a function of pressure was obtained and the values were fitted to a Birch-Murnaghan equation of state (BM-EOS). The best fit was obtained for bulk modulus B{sub 0}=36.1{+-}0.9 GPa and its derivative B{sub 0}{sup Prime }=6.2{+-}0.4 (not fixed). Using the refined structural data for {alpha}-Sb{sub 2}Te{sub 3}, for pressures up to 9.8 GPa, changes in the angle of succession [Te-Sb-Te-Sb-Te], in the interaromic distances of Sb and Te atoms belonging to this angle of succession and in the interatomic distances of atoms located on the c axis were examined. This analysis revealed an electronic topological transition (ETT) along the a and c axes at close to 3.7 GPa. From the RS spectra, the full widths at half maximum (FWHM) of the Raman active modes of {alpha}-Sb{sub 2}Te{sub 3} were plotted as functions of pressure and showed an ETT along the a and c axes at close to 3.2 GPa. The XRD patterns of phases II and III were well reproduced assuming {beta}-Bi{sub 2}Te{sub 3} and {gamma}-Bi{sub 2}Te{sub 3} structures similar to those reported in the literature for {alpha}-Bi{sub 2}Te{sub 3}.

  3. Comparison and validation of Logistic Regression and Analytic Hierarchy Process models of landslide susceptibility in monoclinic regions. A case study in Moldavian Plateau, N-E Romania

    Science.gov (United States)

    Ciprian Margarint, Mihai; Niculita, Mihai

    2014-05-01

    The regions with monoclinic geological structure are large portions of earth surface where the repetition of similar landform patterns is very distinguished, the scarps of cuestas being characterized by similar values of morphometrical variables. Landslides are associated with these scarps of cuestas and consequently, a very high value of landslide susceptibility can be reported on its surface. In these regions, landslide susceptibility mapping can be realized for the entire region, or for test areas, with accurate, reliable, and available datasets, concerning multi-temporal inventories and landslide predictors. Because of the similar geomorphologic and landslide distribution we think that if any relevance of using test areas for extrapolating susceptibility models is present, these areas should be targeted first. This study case try to establish the level of usability of landslide predictors influence, obtained for a 90 km2 sample located in the northern part of the Moldavian Plateau (N-E Romania), in other areas of the same physio-geographic region. In a first phase, landslide susceptibility assessment was carried out and validated using logistic regression (LR) approach, using a multiple landslide inventory. This inventory was created using ortorectified aerial images from 1978 and 2005, for each period being considered both old and active landslides. The modeling strategy was based on a distinctly inventory of depletion areas of all landslide, for 1978 phase, and on a number of 30 covariates extracted from topographical and aerial images (both from 1978 and 2005 periods). The geomorphometric variables were computed from a Digital Elevation Model (DEM) obtained by interpolation from 1:5000 contour data (2.5 m equidistance), at 10x10 m resolution. Distance from river network, distance from roads and land use were extracted from topographic maps and aerial images. By applying Akaike Information Criterion (AIC) the covariates with significance under 0.001 level

  4. Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

    KAUST Repository

    Harb, Moussab

    2015-08-26

    Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

  5. Tuning oxygen vacancy photoluminescence in monoclinic Y2WO6 by selectively occupying yttrium sites using lanthanum

    Science.gov (United States)

    Ding, Bangfu; Han, Chao; Zheng, Lirong; Zhang, Junying; Wang, Rongming; Tang, Zilong

    2015-01-01

    The effect of isovalent lanthanum (La) doping on the monoclinic Y2WO6 photoluminescence was studied. Introducing the non-activated La3+ into Y2WO6 brings new excitation bands from violet to visible regions and strong near-infrared emission, while the bands position and intensity depend on the doping concentration. It is interesting to find that doping La3+ into Y2WO6 promotes the oxygen vacancy formation according to the first-principle calculation, Raman spectrum, and synchrotron radiation analysis. Through the Rietveld refinement and X-ray photoelectron spectroscopy results, La3+ is found to mainly occupy the Y2 (2f) site in low-concentration doped samples. With increasing doping concentration, the La3+ occupation number at the Y3 (4g) site increases faster than those at the Y1 (2e) and Y2 (2f) sites. When La3+ occupies different Y sites, the localized energy states caused by the oxygen vacancy pair change their position in the forbidden band, inducing the variation of the excitation and emission bands. This research proposes a feasible method to tune the oxygen vacancy emission, eliminating the challenge of precisely controlling the calcination atmosphere. PMID:25821078

  6. Growth of orthorhombic and tetragonal modifications of TlInS{sub 2} from its monoclinic phase

    Energy Technology Data Exchange (ETDEWEB)

    Alekperov, O.Z.; Ibragimov, G.B.; Axundov, I.A.; Nadjafov, A.I.; Fakix, A.R. [Institute of Physics, Azerbaijan National Academy of Sciences, Baku (Azerbaijan)

    2009-05-15

    Orthorhombic (O) and tetragonal (T) modifications of TlInS{sub 2} were grown by sulfur vapor annealing of monoclinic (M) crystals. Lattice parameters and syngony of the grown crystals were determined from X-ray investigations (Laue, Weissenberg, rocking crystal and powder diffractions). The lattice parameters a =6.88 A, b=14.04 A, c=4.02 A, Z=4 and a=b=7.76 A, c=26.6 A, Z=20 as well as space groups (SG), P2{sub 1}2{sub 1}2{sub 1} and P4{sub 1}2{sub 1}2 were ascribed to O and T modifications, correspondingly. The transition of M-crystals to O- or T-phase takes place through the intermediate disordered state of M-phase in which the unit packets with c{approx}15 A are randomly positioned along the c-axis. From photoconductivity (PC) edge it was found that the band gap of O-TlInS{sub 2} (E{sub g}=2.52{+-}0.01 eV) is slightly higher whereas that of T-TlInS{sub 2} (E{sub g}=1.87{+-}0.01 eV) is noticeably lower than the band gap of M-TlInS{sub 2}. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  7. Photocatalytic degradation and removal mechanism of ibuprofen via monoclinic BiVO4 under simulated solar light.

    Science.gov (United States)

    Li, Fuhua; Kang, Yapu; Chen, Min; Liu, Guoguang; Lv, Wenying; Yao, Kun; Chen, Ping; Huang, Haoping

    2016-05-01

    Characterized as by X-ray diffraction, scanning electron microscopy and UV-vis diffuse reflectance spectra techniques, BiVO4 photocatalyst was hydrothermally synthesized. The photocatalytic degradation mechanisms of ibuprofen (IBP) were evaluated in aqueous media via BiVO4. Results demonstrated that the prepared photocatalyst corresponded to phase-pure monoclinic scheelite BiVO4. The synthesized BiVO4 showed superior photocatalytic properties under the irradiation of visible-light. The photocatalytic degradation rate of IBP decreased with an increase in the initial IBP concentration. The degradation process followed first-order kinetics model. At an IBP concentration of 10 mg L(-1), while a BiVO4 concentration of 5.0 g L(-1) with pH value of 4.5, the rate of IBP degradation was obtained as 90% after 25 min. The photocatalytic degradation of IBP was primarily accomplished via the generation of superoxide radical (O2(•-)) and hydroxyl radicals ((•)OH). During the process of degradation, part of the (•)OH was converted from the O2(•-). The direct oxidation of holes (h(+)) made a minimal contribution to the degradation of IBP.

  8. Grain size dependent phase stabilities and presence of a monoclinic (Pm) phase in the morphotropic phase boundary region of (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} piezoceramics

    Energy Technology Data Exchange (ETDEWEB)

    Upadhyay, Ashutosh; Singh, Akhilesh Kumar, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

    2015-04-14

    Results of the room temperature structural studies on (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} ceramics using Rietveld analysis of the powder x-ray diffraction data in the composition range 0.28 ≤ x ≤ 0.45 are presented. The morphotropic phase boundary region exhibits coexistence of monoclinic (space group Pm) and tetragonal (space group P4 mm) phases in the composition range 0.33 ≤ x ≤ 0.40. The structure is nearly single phase monoclinic (space group Pm) in the composition range 0.28 ≤ x ≤ 0.32. The structure for the compositions with x ≥ 0.45 is found to be predominantly tetragonal with space group P4 mm. Rietveld refinement of the structure rules out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier authors. The Rietveld structure analysis for the sample x = .35 calcined at various temperatures reveals that phase fraction of the coexisting phases in the morphotropic phase boundary region varies with grain size. The structural parameters of the two coexisting phases also change slightly with changing grain size.

  9. A new monoclinic polymorph of 3-diethylamino-4-(4-methoxyphenyl-1,1-dioxo-4H-1λ6,2-thiazete-4-carbonitrile

    Directory of Open Access Journals (Sweden)

    Ahmed M. Orlando

    2010-08-01

    Full Text Available A new monoclinic form of the title compound, C14H17N3O3S, has been found upon slow crystallization from water. Another monoclinic form of the compound was obtained previously from a mixture of dichloromethane and diethyl ether [Clerici et al. (2002. Tetrahedron, 58, 5173–5178]. Both phases crystallize in space group P21/n with one molecule in the asymmetric unit. The formally single exocyclic C—N bond that connects the –NEt2 unit with the thiazete ring is considerably shorter than the adjacent, formally double, endocyclic C=N bond. This is likely to be due to the extended conjugated system between the electron-donor diethylammine fragment and the electron-withdrawing sulfonyl group. In the newly discovered polymorph, the methoxy group is rotated by almost 180° around the phenyl–OCH3 bond, resulting in a different molecular conformation.

  10. Propagation of SH waves in an regular non homogeneous monoclinic crustal layer lying over a non-homogeneous semi-infinite medium

    Directory of Open Access Journals (Sweden)

    Sethi M.

    2016-05-01

    Full Text Available The present paper discusses the dispersion equation for SH waves in a non-homogeneous monoclinic layer over a semi infinite isotropic medium. The wave velocity equation has been obtained. In the isotropic case, when non-homogeneity is absent, the dispersion equation reduces to the standard SH wave equation. The dispersion curves are depicted by means of graphs for different values of non-homogeneity parameters for the layer and semi-infinite medium.

  11. EFFECT OF PAN-MILLING STRESS ON CRYSTAL STRUCTURES OF HIGH DENSITY POLYETHYLENE

    Institute of Scientific and Technical Information of China (English)

    Hua Huang

    2000-01-01

    A detailed study was performed on the crystal structures of pan-milled high-density polyethylene (HDPE) using differential scanning calorimetry (DSC) and X-ray diffraction. The crystallinity of HDPE first decreased slightly, followed by a gradual increase with increasing milling times. Monoclinic crystals appeared after 4 cycles of milling. With increasing times of milling, the proportion of monoclinic crystals increased significantly while the proportion of orthorhombic crystals decreased gradually. With increasing times of milling, the crystallite size of orthorhombic form decreased greatly, while the size of monoclinic crystallites kept almost constant during milling.

  12. Hybrid density functional study of the structural, bonding, and electronic properties of bismuth vanadate

    Science.gov (United States)

    Kweon, Kyoung E.; Hwang, Gyeong S.

    2012-10-01

    The structure and property prediction of metal oxides can significantly be improved by incorporating exact Hartree-Fock (HF) exchange into density functional theory (DFT), which is the so-called hybrid DFT. We explored the impact of HF exchange inclusion on the predicted structural, bonding, and electronic properties of bismuth vanadate (BiVO4), with particular attention to the difference between its monoclinic and tetragonal scheelite phases. The applied exchange-correlation (xc) functionals include the gradient corrected Perdew-Burke-Ernzerhof (PBE) and the PBE-HF hybrid functionals with HF exchange amounts of 10%, 25%, and 50%. We find that the PBE-HF25% yields a monoclinic structure in very close agreement with the experimentally determined structure, while the PBE-HF50% tends to overestimate the monoclinic distortion and the PBE/PBE-HF10% can hardly identify a distinct monoclinic configuration at ambient conditions. Electronic structure analysis reveals that the increasing monoclinic distortion with the amount of HF exchange is related to the enhancement of hybridization between Bi 6s-O 2p antibonding states and unoccupied Bi 6p states. The bonding mechanisms and band structures of the monoclinic and tetragonal phases of BiVO4 were also investigated, and we discuss how the predictions are sensitive to the xc functional choice.

  13. Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine-2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder.

    Science.gov (United States)

    Chia, Tze Shyang; Quah, Ching Kheng

    2016-12-01

    As a function of temperature, the hexamethylenetetramine-2-methylbenzoic acid (1/2) cocrystal, C6H12N4·2C8H8O2, undergoes a reversible structural phase transition. The orthorhombic high-temperature phase in the space group Pccn has been studied in the temperature range between 165 and 300 K. At 164 K, a t2 phase transition to the monoclinic subgroup P21/c space group occurs; the resulting twinned low-temperature phase was investigated in the temperature range between 164 and 100 K. The domains in the pseudomerohedral twin are related by a twofold rotation corresponding to the matrix (100/0-10/00-1. Systematic absence violations represent a sensitive criterium for the decision about the correct space-group assignment at each temperature. The fractional volume contributions of the minor twin domain in the low-temperature phase increases in the order 0.259 (2) → 0.318 (2) → 0.336 (2) → 0.341 (3) as the temperature increases in the order 150 → 160 → 163 → 164 K. The transformation occurs between the nonpolar point group mmm and the nonpolar point group 2/m, and corresponds to a ferroelastic transition or to a t2 structural phase transition. The asymmetric unit of the low-temperature phase consists of two hexamethylenetetramine molecules and four molecules of 2-methylbenzoic acid; it is smaller by a factor of 2 in the high-temperature phase and contains two half molecules of hexamethylenetetramine, which sit across twofold axes, and two molecules of the organic acid. In both phases, the hexamethylenetetramine residue and two benzoic acid molecules form a three-molecule aggregate; the low-temperature phase contains two of these aggregates in general positions, whereas they are situated on a crystallographic twofold axis in the high-temperature phase. In both phases, one of these three-molecule aggregates is disordered. For this disordered unit, the ratio between the major and minor conformer increases upon cooling from

  14. Orthorhombic polymorph of ErP{sub 5}O{sub 14}, crystal structure and characterization

    Energy Technology Data Exchange (ETDEWEB)

    Katrusiak, A. [Uniwersytet Adama Mickiewicza, Poznan (Poland); Kaczmarek, F. [Uniwersytet Adama Mickiewicza, Poznan (Poland)

    1995-08-01

    Erbium pentaphosphate crystals have been characterized and the structure of the orthorhombic polymorph (type III) determined by X-rays. It has been found that the orthorhombic samples of ErP{sub 5}O{sub 14}, space group Pnma, crystallize mainly at higher temperatures and usually are much larger than monoclinic crystals, space group C2/c, obtained from lower-temperature crystallizations. Differences in fluorescence and upconversion properties between orthorhombic and monoclinic polymorphs have been detected. (orig.)

  15. M(o)ssbauer spectroscopic study of monoclinic astrophyllite%单斜星叶石矿物的穆斯堡尔光谱学研究

    Institute of Scientific and Technical Information of China (English)

    苏文; 施倪承; 刘密兰; 马喆生; 李哲; Alexandr KHOMYAKOV

    2008-01-01

    Monoclinic astrophyllite from Kala Peninsula, Russia was investigated by 57Fe Mossbauer effect. The Mossbauer spectra of the sample at 298 K, 180 K and 80 K were measured. Each spectrum of monoclinic astrophyllite consists of two Fe2+ and one Fe3+ quadrupole doublets. The distortion parameters, the variances of the octahedral bond angles 0-2 and the normalized bond-length variation △ for monoclinic astrophyllite were calculated. However, since a discrepancy between two distortion parameters exists, an assignment of the quadrupole doublet to iron at the specific site was not given. Temperature dependences of the isomer shift and the quadrupole splitting were presented and discussed. According to the ratio of ferric to total iron obtained by the Mossbauer effect and the mean value off ( Fe3+ (O) )/f ( Fe2+ (O) ), the chemical formula of monoclinic astrophyllite was rewritten.%本文对产于俄罗斯希宾地区的单斜星叶石进行了不同的温度条件下的穆斯堡尔光谱效应研究.通过在温度分别在298 K,180 K和80 K条件下的分析,发现单斜星叶石由2个Fe2+和1个Fe3+四极双峰组成,并进行了单斜星叶石中的畸变参数包括八面体键角(σ2)和键长变量(△)的计算.但是,在两个畸变参数之间存在着明显的差异,将无法对它们的穆斯堡尔参数和四极双峰进行指派.本文对温度在同质异能位移和四极分裂中的作用进行了探讨,根据通过穆斯堡尔效应和f(Fe3+(O))/f(Fe2+(O))的平均值获得的三价铁对全铁的比值,改写了单斜星叶石的化学式.

  16. The monoclinic form of 2,9-dichloro-5,12-dihydroquino[2,3-b] acridine-7,14-dithione dimethylacetamide disolvate

    OpenAIRE

    Hoki, T.; Senju, T.; Mizuguchi, Jin

    2005-01-01

    The title compound, C(20)H(10)Cl(2)N(2)S(2)(.)2C(4)H(9)NO, is a dimethylacetamide (DMA) disolvate of DTQ-Cl, which is a thionated derivative of a 2,9-dichloroquinacridone pigment. The compound shows polymorphism and this paper reports the monoclinic form ( space group P2(1)/c, Z = 4). Two DMA molecules are hydrogen bonded via their O atoms to the NH group of DTQ-Cl. The molecular planes of the two DMA molecules are asymmetrically twisted with respect to the DTQ-Cl skeleton by 11.65 (8) and 31...

  17. Comparative X-ray diffraction study of the crystalline microstructure of tetragonal and monoclinic vanadium-zirconium dioxide solid solutions produced from gel precursors

    Energy Technology Data Exchange (ETDEWEB)

    Kojdecki, Marek Andrzej [Wojskowa Akademia Techniczna, Warszawa (Poland). Inst. Matematyki i Kryptologii; Ruiz de Sola, Esther; Alarcon, Javier [Valencia Univ., Burjasot (Spain). Dept. de Quimica Inorganica; Serrano, Francisco Javier; Amigo, Jose Maria [Valencia Univ., Burjasot (Spain). Dept. de Geologia

    2009-04-15

    The microstructural characteristics of solid solutions, prepared by heating dried gel precursors with nominal compositions V{sub x}Zr{sub 1-x}O{sub 2} (0{<=}x{<=}0.1) at 723 and 1573 K, were determined from X-ray diffraction patterns. The crystalline microstructure of the resulting specimens, characterized by a prevalent crystallite shape, a volume-weighted crystallite size distribution and a second-order lattice strain distribution, was found to depend on the vanadium content. A characteristic feature of all size distributions was their bimodality, explained as a result of transformations between tetragonal and monoclinic phases during thermal treatment. A comparative study of the microstructure of both zirconia phases has been carried out, enabling reconstruction of a probable course of crystallization of both pure and vanadium-doped zirconias: on heating a sample, nucleation and the early growth stages involve crystallites of both phases; then on annealing and cooling, the crystallites of one phase transform into the other, depending on the thermal treatment temperature. Each logarithmic normal component of the crystallite size distribution of the resulting phase can be attributed to one of these processes. The limit of solubility of vanadium in tetragonal and monoclinic zirconia is estimated from the microstructural characteristics. (orig.)

  18. A novel monoclinic phase of impurity-doped CaGa2S4 as a phosphor with high emission intensity

    Directory of Open Access Journals (Sweden)

    Akihiro Suzuki

    2012-06-01

    Full Text Available In the solid-state synthesis of impurity-doped CaGa2S4, calcium tetrathiodigallate(III, a novel phosphor material (denominated as the X-phase, with monoclinic symmetry in the space group P21/a, has been discovered. Its emission intensity is higher than that of the known orthorhombic polymorph of CaGa2S4 crystallizing in the space group Fddd. The asymmetric unit of the monoclinic phase consists of two Ca, four Ga and eight S sites. Each of the Ca and Ga atoms is surrounded by seven and four sulfide ions, respectively, thereby sharing each of the sulfur sites with the nearest neighbours. In contrast, the corresponding sites in the orthorhombic phase are surrounded by eight and four S atoms, respectively. The photoluminescence peaks from Mn2+ and Ce3+ in the doped X-phase, both of which are supposed to replace Ca2+ ions, have been observed to shift towards the high energy side in comparison with those in the orthorhombic phase. This suggests that the crystal field around the Mn2+ and Ce3+ ions in the X-phase is weaker than that in the orthorhombic phase.

  19. A first principles study of structural stability, electronic structure and mechanical properties of ABeH{sub 3} (A = Li, Na)

    Energy Technology Data Exchange (ETDEWEB)

    Santhosh, M.; Rajeswarapalanichamy, R.; Priyanga, G. Sudha; Murugan, A. [Department of Physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India); Kanagaprabha, S. [Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu 628 003 (India); Iyakutti, K. [Department of physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)

    2015-06-24

    Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of ABeH{sub 3} (A = Li, Na) for three different crystal structures, namely orthorhombic (Pnma), monoclinic (P2{sub 1}/c) and triclinic (P-1) phase. Among the considered structures monoclinic (P2{sub 1}/c) phase is found to be the most stable one for all the three hydrides at ambient condition. The electronic structure reveals that these materials are wide band gap semiconductors. The calculated elastic constants indicate that these materials are mechanically stable at ambient condition.

  20. Difference in the luminescence properties of orthorhombic and monoclinic forms of Y{sub 2}GeO{sub 5}:Ln (Ln = Tb{sup 3+} and Dy{sup 3+})

    Energy Technology Data Exchange (ETDEWEB)

    Tyagi, Adish; Shah, Alpa; Sudarsan, V., E-mail: vsudar@barc.gov.in; Vatsa, R.K.; Jain, V.K., E-mail: jainvk@barc.gov.in

    2015-04-15

    Highlights: • Improved emission colour purity with orthorhombic form of Y{sub 2}GeO{sub 5}. • Non-stationary quenching exists in orthorhombic and monoclinic forms of Y{sub 2}GeO{sub 5}:Tb. • Ion pair formation and cross relaxation quenching operating for Y{sub 2}GeO{sub 5}:Dy samples. - Abstract: The luminescence properties of Tb{sup 3+} and Dy{sup 3+} doped orthorhombic and monoclinic forms of Y{sub 2}GeO{sub 5} are significantly different. Orthorhombic Y{sub 2}GeO{sub 5} doped with Tb{sup 3+} and Dy{sup 3+} ions gives bright green and blue emission upon UV light excitation with CIE coordinates (0.25, 0.46) and (0.25, 0.24), respectively. The monoclinic Y{sub 2}GeO{sub 5} doped with these ions exhibits light green and yellowish white emissions, respectively. This has been attributed to the differences in crystallographic environments around Y{sup 3+} ions in orthorhombic and monoclinic forms of Y{sub 2}GeO{sub 5}. Quantum yield of emission for orthorhombic Y{sub 2}GeO{sub 5}:Tb (∼29%) is significantly higher than that of the monoclinic Y{sub 2}GeO{sub 5}:Tb (∼14%). Lifetime values corresponding to {sup 4}F{sub 9/2} level of Dy{sup 3+} ions in both monoclinic and orthorhombic forms of Y{sub 2}GeO{sub 5} follow an opposite trend with respect to {sup 5}D{sub 4} level of Tb{sup 3+} ions. This is attributed to difference in the concentration quenching mechanism operating for Tb{sup 3+} and Dy{sup 3+} ions.

  1. Study on optical properties of rare-earth ions in nanocrystalline monoclinic SrAl2O4: Ln (Ln = Ce3+, Pr3+, Tb3+).

    Science.gov (United States)

    Fu, Zuoling; Zhou, Shihong; Zhang, Siyuan

    2005-08-01

    SrAl(2)O(4): Ln (Ln = Ce(3+), Pr(3+), Tb(3+)) nanocrystals have been synthesized by the combustion method. The results of XRD indicated that the resulting SrAl(2)O(4): Ln (Ln = Ce(3+), Pr(3+), Tb(3+)) nanocrystals have a reduced and distorted monoclinic lattice compared with bulk materials. The spectral properties are measured, and it is found that the excitation peaks of 5d energy levels red shift in nanocrystals in contrast to that in bulk crystals. The mechanism of spectra and energy changes is investigated. The order of the degree of red shift for nano SrAl(2)O(4): Ln (Ln = Ce(3+), Pr(3+), Tb(3+)) crystals is Pr(3+) > Ce(3+) > Tb(3+), which is in good agreement with our predicted results.

  2. Phase-controlled synthesis of polymorphic tungsten diphosphide with hybridization of monoclinic and orthorhombic phases as a novel electrocatalyst for efficient hydrogen evolution

    Science.gov (United States)

    Pi, Mingyu; Wu, Tianli; Guo, Weimeng; Wang, Xiaodeng; Zhang, Dingke; Wang, Shuxia; Chen, Shijian

    2017-05-01

    The design and development of high-efficiency and non-noble-metal hydrogen evolution reaction (HER) electrocatalysts for future clean and renewable energy system has excited significant research interests over the recent years. In this communication, the polymorphic tungsten diphosphide (p-WP2) nanoparticles with mixed monoclinic (α-) and orthorhombic (β-) phases are synthesized by phase-controlled phosphidation route via vacuum capsulation and explored as a novel efficient electrocatalyst towards HER. The p-WP2 catalyst delivers superior performance with excellent stability under both acidic and alkaline conditions over its single phases of α-WP2 and β-WP2. This finding demonstrates that a highly efficient hybrid electrocatalyst can be achieved via precise composition controlling and may open up exciting opportunities for their practical applications toward energy conversion.

  3. Comment on ``Monoclinic phase of PbZr0.52Ti0.48O3 ceramics: Raman and phenomenological thermodynamic studies''

    Science.gov (United States)

    Frantti, J.; Lappalainen, J.; Lantto, V.; Nishio, S.; Kakihana, M.

    2001-05-01

    Recently, Souza Filho et al. [A. G. Souza Filho, K. C. V. Lima, A. P. Ayala, I. Guedes, P. T. C. Freire, J. Mendes Filho, E. B. Araujo, and J. A. Eiras, Phys. Rev. B 61, 14 283 (2000)] reported a phase transition between monoclinic and tetragonal phases as a function of temperature in a PbZr0.52Ti0.48O3 ceramic sample, observed by Raman spectroscopy. We show that their observation has no relation to the phase transition and the anomaly they interpreted as an indication of a phase transition was due to the erroneous curve fit procedure, which predicts a clearly observable phase transition for all tetragonal lead-zirconate-titanate ceramics, including lead titanate. A more appropriate way to study this phase transition phenomena by Raman spectroscopy is discussed.

  4. Off-resonance effects in (14)N NQR signals from the pulsed spin-locking (PSL) and three-pulse echo sequence; a study for monoclinic TNT.

    Science.gov (United States)

    Smith, John A S; Rowe, Michael D; Althoefer, Kaspar; Peirson, Neil F; Barras, Jamie

    2015-10-01

    In NQR detection applications signal averaging by the summation of rapidly regenerated signals from multiple pulse sequences of the pulsed spin-locking (PSL) type is often used to improve sensitivity. It is important to characterise and if possible minimise PSL sequence off-resonance effects since they can make it difficult to optimise detection performance. We illustrate this with measurements of the variation of the decay time T2e and the amplitude of PSL signal trains with pulse spacing and excitation offset frequency for the 870 kHz ν+(14)N NQR line of monoclinic TNT under carefully stabilised temperature conditions. We have also carried out a similar study of signals from monoclinic TNT and 1H-1,2,3-triazole generated by a three-pulse echo sequence and the results are shown to agree well with a theoretical treatment appropriate to polycrystalline NQR samples such as TNT for which spin I=1, asymmetry parameter η≠0 and T1≫T2. Based on this theory we derive simple models for calculating TNT PSL signal trains and hence the pulse spacing and off-resonance dependence of signal amplitude and T2e which we compare to our experimental data. We discuss the influence of PSL echo summation on off-resonance effects in detected signal intensity and show how a phase-alternated multiple pulse sequence can be used in combination with the PSL sequence to eliminate variation in detection performance due to off-resonance effects.

  5. Magnetic characterization of non-ideal single-domain monoclinic pyrrhotite and its demagnetization under hydrostatic pressure up to 2 GPa with implications for impact demagnetization

    Science.gov (United States)

    Bezaeva, Natalia S.; Chareev, Dmitriy A.; Rochette, Pierre; Kars, Myriam; Gattacceca, Jérôme; Feinberg, Joshua M.; Sadykov, Ravil A.; Kuzina, Dilyara M.; Axenov, Sergey N.

    2016-08-01

    Here we present a comprehensive magnetic characterization of synthesized non-ideal single-domain (SD) monoclinic pyrrhotite (Fe7S8). The samples were in the form of a powder and a powder dispersed in epoxy. "Non-ideal" refers to a powder fraction of predominantly SD size with a minor contribution of small pseudo-single-domain grains; such non-ideal SD pyrrhotite was found to be a remanence carrier in several types of meteorites (carbonaceous chondrites, SNC…), which justifies the usage of synthetic compositions as analogous to natural samples. Data were collected from 5 to 633 K and include low-field magnetic susceptibility (χ0), thermomagnetic curves, major hysteresis loops, back-field remanence demagnetization curves, first-order reversal curves (FORCs), alternating field and pressure demagnetization of saturation isothermal remanent magnetization (SIRM), low temperature data (such as zero-field-cooled and field-cooled remanence datasets together with room temperature SIRM cooling-warming cycles) as well as XRD and Mössbauer spectra. The characteristic Besnus transition is observed at ∼33 K. FORC diagrams indicate interacting SD grains. The application of hydrostatic pressure up to 2 GPa using nonmagnetic high-pressure cells resulted in the demagnetization of the sample by 32-38%. Repeated cycling from 1.8 GPa to atmospheric pressure and back resulted in a total remanence decrease of 44% (after 3 cycles). Pressure demagnetization experiments have important implications for meteorite paleomagnetism and suggest that some published paleointensities of meteorites with non-ideal SD monoclinic pyrrhotite as remanence carrier may be lower limits because shock demagnetization was not accounted for.

  6. Dielectric function and double absorption onset of monoclinic Cu2SnS3

    DEFF Research Database (Denmark)

    Crovetto, Andrea; Chen, Rongzhen; Ettlinger, Rebecca Bolt

    2016-01-01

    in the electronic structure, and this can explain why it has not been reported in earlier calculated spectra. We can now show that the double onset originates from optical transitions at the Γ-point from three energetically close-lying valence bands to a single conduction band. Thus, structural imperfection, like...... secondary phases, is not needed to explain such an absorption spectrum. Finally, we show that the absorption coefficient of CTS is particularly large in the near-band gap spectral region when compared to similar photovoltaic materials....

  7. Monoclinic crystal form of Aspergillus niger alpha-amylase in complex with maltose at 1.8 A resolution

    NARCIS (Netherlands)

    Vujicic-Zagar, A.; Dijkstra, B. W.; Vujičić-Žagar, A.

    Aspergillus niger alpha-amylase catalyses the hydrolysis of alpha-1,4-glucosidic bonds in starch. It shows 100% sequence identity to the A. oryzae homologue (also called TAKA-amylase), three crystal structures of which have been published to date. Two of them belong to the orthorhombic space group

  8. Structural Transition of Gd2O3:Eu Induced by High Pressure

    Institute of Scientific and Technical Information of China (English)

    CHEN Hai-Yong; ZOU Guang-Tian; HE Chun-Yuan; GAO Chun-Xiao; ZHANG Jia-Hua; GAO Shi-Yong; LU Hong-Liang; NIE Yan-Guang; LI Dong-Mei; KAN Shi-Hai

    2007-01-01

    @@ The structural transition of bulk and nano-size Gd2O3:Eu are studied by high pressure energy disperse x-ray diffraction (XRD) and high pressure photoluminescence. Our results show that in spite of different size of Gd2O3 particles, the cubic structure turns into a possible hexagonal one above 13.4 GPa. When the pressure is released,the sample reverses to the monoclinic structure. No cubic structure presents in the released samples. That is to say, the compression and relaxation of the sample leads to the cubic Gd2O3:Eu then turns into the monoclinic one.

  9. Pressure-induced structure phase transition on Y sub 2 O sub 3

    CERN Document Server

    Ma Yan Ming; Ma Hong An; Pan Yue Wu; Cui Qi Liang; Liu Bing Bing; Cui Tian; Zou Guang Tian; LiuJing

    2002-01-01

    Diamond anvil cell (DAC) is adopted to carry out in situ high pressure measurements for Y sub 2 O sub 3 powder sample in the range from ambient to 23 GPa, by using synchrotron X-ray diffraction method. Two structural phase transitions were observed in the pressure range. At P = 12.8 GPa, Y sub 2 O sub 3 transforms from cubic to monoclinic structure. At P = 21.8 GPa, Y sub 2 O sub 3 transforms from monoclinic to another new phase. However, the crystal structure of the new phase cannot be determined, because the diffraction pattern of the sample disappears. The decompressed sample is monoclinic structure, indicating that the first pressure-induced phase transition is irreversible

  10. Impact of the oxygen defects and the hydrogen concentration on the surface of tetragonal and monoclinic ZrO2 on the reduction rates of stearic acid on Ni/ZrO2

    Energy Technology Data Exchange (ETDEWEB)

    Foraita, Sebastian D.; Fulton, John L.; Chase, Zizwe A.; Vjunov, Aleksei; Xu, Pinghong; Barath, Eszter; Camaioni, Donald M.; Zhao, Chen; Lercher, Johannes A.

    2015-02-02

    The effect of the physicochemical properties of ZrO2 phases on the activity of Ni/ZrO2 catalysts for hydrodeoxygenation of stearic acid are described. A synergistic interaction between Ni and ZrO2 support was found. The effect is greatest for the monoclinic phase of ZrO2.

  11. ''Stabilization of monoclinic SrAl{sub 2}O{sub 4} through the formation of solid solutions of the type SrAl{sub 2-x}B{sub x}O{sub 4}''

    Energy Technology Data Exchange (ETDEWEB)

    Marchal, M.; Cordoncillo, E.; Escribano, P.; Carda, J.B. [Universitat Jaume I, Castellon (Spain). Dept. de Quimica Inorganica; Vallet-Regi, M. [Dept. de Quimica Inorganica y Bioinorganica, Univ. Complutense (UCM), Madrid (Spain)

    2002-07-01

    The aim of this work is to study the synthesis conditions for preparing SrAl{sub 2}O{sub 4} at low temperature and its stabilization as a monoclinic form by synthesis of solid solutions of the type SrAl{sub 2-x}B{sub x}O{sub 4} (x = 0, 0.1, 0.2, 0.3). The addition of boron can reduce the synthesis temperature of SrAl{sub 2}O{sub 4} because it can provide a liquid medium and increase the diffusion rate and also it can replace the Al (III) ions in the tetrahedral sites of the structure and the distortions caused because of its low ionic radius compared to the aluminium one, could explain the observed reduction in synthesis temperature. (orig.)

  12. Luminescence and cathodoluminescent properties of monoclinic Y2WO6 co-doped with Dy-Bi

    Science.gov (United States)

    Hu, Peiju; Zhang, Wei; Hu, Zhengfa; Feng, Zuyong; Ma, Lun; Zhang, Xiuping; Sheng, Xia; Luo, Li; Wang, Yinhai

    2017-08-01

    Dy-Bi co-doped yttrium tungstate crystal materials were synthesized by high temperature solid-state method. To reveal the photoluminescence features and properties of the samples, some measurements have been taken. It turned out that different Bi3+ concentrations play obvious influence in emission performance, and show visible light emission under ultraviolet light excitation. Besides, the effect of temperature on phase structure of samples has also been studied here. Superhigh X-ray luminescence of the phosphors exhibited the promising application in the field of high energy detection. The X-ray irradiation crystal resistance stability of the phosphors has also been investigated through the subsequent testing of XRD and spectra.

  13. Solvent effect in monoclinic to hexagonal phase transformation in LaPO{sub 4}:RE (RE=Dy{sup 3+}, Sm{sup 3+}) nanoparticles: Photoluminescence study

    Energy Technology Data Exchange (ETDEWEB)

    Phaomei, Ganngam [Department of Chemistry, Manipur University, Manipur 795003 (India); Rameshwor Singh, W., E-mail: dr.rmsingh@yahoo.co.i [Department of Chemistry, Manipur University, Manipur 795003 (India); Ningthoujam, R.S., E-mail: rsn@barc.gov.i [Chemistry Division, Bhabha Atomic Research Center, Mumbai 400085 (India)

    2011-06-15

    Nanosized phosphor materials, LaPO{sub 4}:RE (RE=Dy{sup 3+}, Sm{sup 3+}) have been synthesized using water, dimethyl sulfoxide (DMSO), ethylene glycol (EG) and mixed solvents at a relatively low temperature of 150 {sup o}C. X-ray diffraction (XRD) study reveals that as-prepared nanoparticles prepared in DMSO and EG are well crystalline and correspond to monoclinic phase. In the mixed water-DMSO or water-EG solvents, XRD patterns are in good agreement with hexagonal phase, but transformed to monoclinic phase at higher temperature of 900 {sup o}C. TEM images show well-dispersed and rice-shaped nanoparticles of diameter 5-10 nm, length of 13-37 nm for Dy{sup 3+}-doped LaPO{sub 4} and diameter of 25-35 nm, length of 73-82 nm for Sm{sup 3+}-doped LaPO{sub 4}. Dy{sup 3+}-doped LaPO{sub 4} shows two prominent emission peaks at 480 and 572 nm corresponding to {sup 4}F{sub 9/2}{yields}{sup 6}H{sub 15/2} (magnetic dipole) and {sup 4}F{sub 9/2}{yields}{sup 6}H{sub 13/2} (electric dipole) transitions, respectively. Similarly, for Sm{sup 3+}-doped LaPO{sub 4}, three prominent emission peaks at 561, 597 and 641 nm were observed corresponding to {sup 4}G{sub 5/2}{yields}{sup 6}H{sub 5/2}, {sup 4}G{sub 5/2}{yields}{sup 6}H{sub 7/2} (magnetic dipole) and {sup 4}G{sub 5/2}{yields}{sup 6}H{sub 9/2} (electric dipole) transitions, respectively. The luminescence intensity of the sample prepared in EG is more than that of DMSO or mixed solvents. Enhancement of luminescence is also observed after heat-treatment at 900 {sup o}C due to removal of quencher such as water, organic moiety and surface defects/dangling bonds. The samples are re-dispersible in polar solvent and can be incorporated in polymer film. - Research highlights: Nanomaterials. Optical properties. Luminescence materials.

  14. A Process for Modelling Diffuse Scattering from Disordered Molecular Crystals, Illustrated by Application to Monoclinic 9-Chloro-10-methylanthracene

    Directory of Open Access Journals (Sweden)

    D. J. Goossens

    2015-01-01

    Full Text Available Diffuse scattering from a crystal contains valuable information about the two-body correlations (related to the nanoscale order in the material. Despite years of development, the detailed analysis of single crystal diffuse scattering (SCDS has yet to become part of the everyday toolbox of the structural scientist. Recent decades have seen the pair distribution function approach to diffuse scattering (in fact, total scattering from powders become a relatively routine tool. However, analysing the detailed, complex, and often highly anisotropic three-dimensional distribution of SCDS remains valuable yet rare because there is no routine method for undertaking the analysis. At present, analysis requires significant investment of time to develop specialist expertise, which means that the analysis of diffuse scattering, which has much to offer, is not incorporated thorough studies of many compounds even though it has the potential to be a very useful adjunct to existing techniques. This article endeavours to outline in some detail how the diffuse scattering from a molecular crystal can be modelled relatively quickly and largely using existing software tools. It is hoped this will provide a template for other studies. To enable this, the entire simulation is included as deposited material.

  15. Ag nanoparticle effects on the thermoluminescent properties of monoclinic ZrO{sub 2} exposed to ultraviolet and gamma radiation

    Energy Technology Data Exchange (ETDEWEB)

    Villa-Sanchez, G [Instituto Nacional de Investigaciones Nucleares, Carretera Mexico-Toluca s/n La Marquesa, Ocoyoacac, Estado de Mexico, CP 52750 (Mexico); Mendoza-Anaya, D [Instituto Nacional de Investigaciones Nucleares, Carretera Mexico-Toluca s/n La Marquesa, Ocoyoacac, Estado de Mexico, CP 52750 (Mexico); Gutierrez-Wing, C [Instituto Nacional de Investigaciones Nucleares, Carretera Mexico-Toluca s/n La Marquesa, Ocoyoacac, Estado de Mexico, CP 52750 (Mexico); Perez-Hernandez, R [Instituto Nacional de Investigaciones Nucleares, Carretera Mexico-Toluca s/n La Marquesa, Ocoyoacac, Estado de Mexico, CP 52750 (Mexico); Gonzalez-MartInez, P R [Instituto Nacional de Investigaciones Nucleares, Carretera Mexico-Toluca s/n La Marquesa, Ocoyoacac, Estado de Mexico, CP 52750 (Mexico); Angeles-Chavez, C [Programa de Ingenieria Molecular, Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas 152, DF 07730 (Mexico)

    2007-07-04

    The goal of this work was to analyse ZrO{sub 2} in the pure state and when doped with Ag nanoparticles, by electron microscopy, x-ray diffraction and thermoluminescence methods. According to the results obtained, Ag nanoparticles did not modify the morphology or the crystalline structure of the ZrO{sub 2}. The thermoluminescent (TL) response of pure ZrO{sub 2} showed two peaks, one at 334 K and the other at 417 K, when it was exposed to ultraviolet (UV) radiation, and at 342 and 397 K when gamma radiation was used. For ZrO{sub 2} impregnated with Ag nanoparticles a diminished TL intensity due to nanoparticle shielding was observed, but the glow curve shape was similar. However, when Ag nanoparticles were added during the ZrO{sub 2} synthesis, a shift of the TL peaks towards higher temperature values with reference to pure ZrO{sub 2} was observed. A linear dependence of the integrated TL signal as a function of the irradiation dose was observed in all analysed samples. It was possible to determine some kinetic parameters, such as activation energy, kinetic order and frequency factor, using the sequential quadratic programming glow curve deconvolution; it was found that these values are highly dependent on the type of radiation used. Ag nanoparticles present in ZrO{sub 2} also modified the kinetic parameters, mainly when they were added during the synthesis of ZrO{sub 2}. Our results reinforce the possibilities of using pure and doped ZrO{sub 2} as an appropriate dosimetric material in radiation physics.

  16. Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium chloride 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate: a new polymorph of l-dopa HCl and isotypic with its bromide counterpart

    OpenAIRE

    Perumal Kathiravan; Thangavelu Balakrishnan; Perumal Venkatesan; Kandasamy Ramamurthi; María Judith Percino; Subbiah Thamotharan

    2016-01-01

    The title molecular salt, C9H12NO4+·Cl−·C9H11NO4, is isotypic with that of the bromide counterpart [Kathiravan et al. (2016). Acta Cryst. E72, 1544–1548]. The title salt is a second monoclinic polymorph of the l-dopa HCl structure reported earlier in the monoclinic space group P21 [Jandacek & Earle (1971). Acta Cryst. B27, 841–845; Mostad & Rømming (1974). Acta Chemica Scand. B28, 1161–1168]. In the title compound, monoclinic space group I2, one of the dopa molecules has a positive charge wit...

  17. Crystal structure and Hirshfeld surface analysis of 1-carb­oxy-2-(3,4-di­hydroxy­phen­yl)ethan-1-aminium chloride 2-ammonio-3-(3,4-di­hydroxy­phen­yl)propano­ate: a new polymorph of l-dopa HCl and isotypic with its bromide counterpart

    OpenAIRE

    Kathiravan, Perumal; Balakrishnan, Thangavelu; Venkatesan, Perumal; Ramamurthi, Kandasamy; Percino, María Judith; Thamotharan, Subbiah

    2016-01-01

    The title mol­ecular salt, C9H12NO4 +·Cl−·C9H11NO4, is isotypic with that of the bromide counterpart [Kathiravan et al. (2016 ▸). Acta Cryst. E72, 1544–1548]. The title salt is a second monoclinic polymorph of the l-dopa HCl structure reported earlier in the monoclinic space group P21 [Jandacek & Earle (1971 ▸). Acta Cryst. B27, 841–845; Mostad & Rømming (1974 ▸). Acta Chemica Scand. B28, 1161–1168]. In the title compound, monoclinic space group I2, one of the dopa mol­ecules has a positive c...

  18. Equation of state and thermodynamic Grüneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene

    Science.gov (United States)

    Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong; Wang, Liping

    2016-10-01

    In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2-dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within the resolution of the present diffraction data, our results do not reveal evidence for a pressure-induced structural phase transition near 2 GPa, previously observed in several vibrational spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fit using the third-order Birch-Murnaghan equation of state (EOS) yields K 0  =  12.6  ±  1.4 GPa and K0\\prime   =  11.3  ±  2.1 for the α-phase of FOX-7, which are in good agreement with recently reported values for the deuterated sample, indicating that the effect of hydrogen-deuterium substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is also obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity, (∂α/∂P)T  =  -7.0  ±  2.0  ×  10-5 K-1 GPa-1, and temperature derivative of the bulk modulus, (∂K T/∂T)P  =  -1.1  ×  10-2 GPa K-1. From these EOS parameters, we calculate heat capacity at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function of temperature. At ambient conditions, the calculated γ TH is 1.055, which is in good agreement with the value (1.09) previously obtained from density functional theory (DFT). The obtained C V, however, is 13% larger than that calculated from the first-principles calculations, indicating that the dispersion correction in the DFT calculations may need to be further improved for describing intermolecular interactions of molecular crystals.

  19. Synthesis and characterization of monoclinic rare earth titanates, RE2Ti2O7 (RE = La, Pr, Nd), by a modified SHS method using inorganic activator

    Indian Academy of Sciences (India)

    K Krishnankutty; K R Dayas

    2008-11-01

    The nano particles of phase pure rare earth titanates, synthesized by the SHS technique, get well sintered at lower temperatures compared to the compounds formed by the solid-state method. These dielectrics are highly stable and can be used in the microwave frequency range. We report here a modified SHS method to synthesize phase pure monoclinic RE2Ti2O7 at 350°C through the oxide/nitrate precursors using an inorganic compound, ammonium acetate, in place of the general type of organic activators such as urea, alanine etc. The nanopowders of La2Ti2O7, Pr2Ti2O7 and Nd2Ti2O7 on heating exhibit an exothermic behaviour with a broad maxima in the range 267–284°C and become endothermic with maxima in the range 1043–1220°C; interestingly, the phase pure crystalline material is formed at the temperature of exothermic maxima, as confirmed by XRD.

  20. Phase dependent structural and electronic properties of lanthanum orthophosphate (LaPO4)

    Science.gov (United States)

    Neupane, M. R.; Garrett, G. A.; Rudin, S.; Andzelm, J. W.

    2016-05-01

    We study the phase-dependent structural and electronic properties of bulk LaPO4, using density functional theory (DFT). The applicability of conventional semi-local and hybrid functionals in predicting structural and electronic properties of monoclinic and hexagonal LaPO4 is evaluated by comparing results to available experimental data. The monoclinic LaPO4 was found to be more stable than the hexagonal phase in ambient conditions with a small energy difference, suggesting a possibility of a phase transition. Both the phases in the bulk form are found to be diamagnetic with indirect energy gaps. These results are consistent with available experimental results. In the monoclinic phase, the hybrid functionals predict indirect band gap at about 8 eV. Furthermore, the calculated indirect-direct transition energy offset (ΔE) in the hexagonal phase was three times lower than the monoclinic phase. Our calculations based on hybrid functionals also reveal that the states near the conduction band edge in the hexagonal LaPO4 are strongly hybridized between La and PO4 states. By analyzing the band dispersion around the band edges, we show that the hexagonal phase has lighter electron effective mass, as compared to the monoclinic phase. With a larger energy gap, smaller ΔE, and smaller electron effective mass, the hexagonal LaPO4 might be a promising candidate material as an n-type transparent oxide.

  1. Structural studies of disordered Mg2NiH4 formed by mechanical grinding

    DEFF Research Database (Denmark)

    Rönnebro, Ewa; Jensen, Jens Oluf; Noréus, Dag;

    1999-01-01

    The low temperature phase of Mg2NiH4 was mechanically ground in argon atmosphere. The ordered monoclinic structure was destroyed to form the disordered cubic structure, previously only found above 510 K. With a Guinier-Hagg X-ray camera the cell parameter was determined to be a=6.492(3) Angstrom....

  2. Structural characterization and catalytic properties of bis(1,1,3,3-tetramethylguanidinium) dichromate

    DEFF Research Database (Denmark)

    Due-Hansen, Johannes; Ståhl, Kenny; Boghosian, Soghomon

    2011-01-01

    The structure of bis(1,1,3,3-tetramethylguanidinium) dichromate was determined from powder X-ray diffraction data. The compound crystallizes in the monoclinic system (space group P21/n) with a = 10.79714 (15) Å, b = 11.75844 (16) Å, c = 8.15097 (11) Å, β = 109.5248 (6)º. The structure consists of...

  3. Crystal field analysis of Nd{sup 3+} energy levels in monoclinic NdAl{sub 3}(BO{sub 3}){sub 4} laser

    Energy Technology Data Exchange (ETDEWEB)

    Cascales, C.; Zaldo, C. [Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Cientificas, Cantoblanco, Madrid (Spain); Caldino, U. [Departamento de Fisica, Universidad Autonoma Metropolitana, Iztapalapa, Mexico DF (Mexico); Garcia Sole, J. [Departamento de Fisica de Materiales, Universidad Autonoma de Madrid, Cantoblanco, Madrid (Spain); Luo, Z.D. [Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian (China)

    2001-09-03

    The energies of 135 Kramers doublets extending up to the {sup 2}H1{sub 11/2} multiplet for Nd{sup 3+} in a monoclinic C2/c space group (No 15) NdAl{sub 3}(BO{sub 3}){sub 4} (NAB) single crystal laser have been determined from polarized optical absorption and photoluminescence measurements at 7 K. The strongly polarized character of the Nd spectra has been discussed under the assumption of a local D{sub 3} symmetry, higher than the C{sub 2} symmetry of NAB, and the observed energy levels have been labelled with the adequate crystal quantum numbers and irreducible representations. A detailed Hamiltonian of 21 parameters has been used in the simulation of the energy levels and associated wavefunctions of the 4f{sup 3} configuration of Nd{sup 3+}. The diagonalized complete energy matrix combines simultaneously the free-ion and single-particle crystal field interactions. Starting B{sup k}{sub q} CF parameters were calculated from the semi-empirical simple overlap model SOM. A comparative simulation considering the C{sub 2} symmetry of NAB is provided. Moreover, two-electron CF interactions as well as an empirical correction have been tested in calculating the anomalous splitting of the {sup 2}H2{sub 11/2} levels. A final fit in D{sub 3} symmetry produces a very good adjustment with a low rms deviation {sigma}=15.3 cm{sup -1} between observed and calculated energy levels. (author)

  4. Magnetic and crystal structure refinement in akaganeite nanoparticle

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, K.E. [Grupo de Corrosion y Proteccion, Facultad de Ingenierias, Universidad de Antioquia. A.A. 1226, Medellin (Colombia); Morales, A.L. [Grupo de Corrosion y Proteccion, Facultad de Ingenierias, Universidad de Antioquia. A.A. 1226, Medellin (Colombia); Grupo de Estado Solido, Instituto de Fisica, Universidad de Antioquia. A.A. 1226, Medellin (Colombia); Barrero, C.A. [Grupo de Corrosion y Proteccion, Facultad de Ingenierias, Universidad de Antioquia. A.A. 1226, Medellin (Colombia) and Grupo de Estado Solido, Instituto de Fisica, Universidad de Antioquia. A.A. 1226, Medellin (Colombia)]. E-mail: cbarrero@fisica.udea.edu.co; Arroyave, C.E. [Grupo de Corrosion y Proteccion, Facultad de Ingenierias, Universidad de Antioquia. A.A. 1226, Medellin (Colombia); Greneche, J.M. [Laboratoire de Physique de l' Etat Condense-UMR 6087, Universite du Maine, 72085, Le Mans Cedex 9 (France)

    2004-12-31

    Preliminary assignments of the low-temperature Moessbauer signals obtained by taking into account a monoclinic structure for the akaganeite are presented. A powder sample was prepared by thermal hydrolysis of 0.1 M FeCl{sub 3} solutions at 70 deg. C during 48 h according to the literature. X-ray diffraction demonstrates the purity of the synthetic sample. The X-ray pattern was adequately adjusted by using the monoclinic space group (C2/m:b3) with a=10.5422(6) A, b=3.0349(1) A, c=10.5259(6) A and {beta}=90.1133(5) deg. The average grain size is estimated to be about 46(6) nm. The monoclinic symmetry requires the existence of two distinct iron octahedral sites, which is also confirmed by the Moessbauer spectra in the paramagnetic state. However, detailed computer analysis of Moessbauer spectra in the magnetic state suggests the presence of four non-equivalent iron sites. The physical origin of these different components in the magnetic region is discussed based upon the monoclinic structure.

  5. The New Superconductor tP-SrPd2Bi2: Structural Polymorphism and Superconductivity in Intermetallics.

    Science.gov (United States)

    Xie, Weiwei; Seibel, Elizabeth M; Cava, Robert J

    2016-04-01

    We consider a system where structural polymorphism suggests the possible existence of superconductivity through the implied structural instability. SrPd2Bi2 has two polymorphs, which can be controlled by the synthesis temperature: a tetragonal form (CaBe2Ge2-type) and a monoclinic form (BaAu2Sb2-type). Although the crystallographic difference between the two forms may, at first, seem trivial, we show that tetragonal SrPd2Bi2 is superconducting at 2.0 K, whereas monoclinic SrPd2Bi2 is not. We rationalize this finding and place it in context with other 1-2-2 phases.

  6. Electric field induced cubic to monoclinic phase transition in multiferroic 0.65Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-0.35PbTiO{sub 3} solid solution

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Rishikesh; Singh, Akhilesh Kumar, E-mail: akhilesh-bhu@yahoo.com [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

    2014-10-20

    The results of x-ray diffraction studies on 0.65Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-0.35PbTiO{sub 3} solid solution poled at various electric fields are presented. After poling, significant value of planar electromechanical coupling coefficient (k{sub P}) is observed for this composition having cubic structure in unpoled state. The cubic structure of 0.65Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-0.35PbTiO{sub 3} transforms to monoclinic structure with space group Pm for the poling field ≥5 kV/cm. Large c-axis microscopic lattice strain (1.6%) is achieved at 30 kV/cm poling field. The variation of the c-axis strain and unit cell volume with poling field shows a drastic jump similar to that observed for strain versus electric field curve in (1 − x)Pb(Mg{sub 1/3}Nb{sub 2/3}) O{sub 3}-xPbTiO{sub 3} and (1 − x)Pb(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}-xPbTiO{sub 3}.

  7. About lamination upper and convexification lower bounds on the free energy of monoclinic shape memory alloys in the context of T 3-configurations and R-phase formation

    Science.gov (United States)

    Fechte-Heinen, R.; Schlömerkemper, A.

    2016-11-01

    This work is concerned with different estimates of the quasiconvexification of multi-well energy landscapes of NiTi shape memory alloys, which models the overall behavior of the material. Within the setting of the geometrically linear theory of elasticity, we consider a formula of the quasiconvexification which involves the so-called energy of mixing.We are interested in lower and upper bounds on the energy of mixing in order to get a better understanding of the quasiconvexification. The lower bound on the energy of mixing is obtained by convexification; it is also called Sachs or Reuß lower bound. The upper bound on the energy of mixing is based on second-order lamination. In particular, we are interested in the difference between the lower and upper bounds. Our numerical simulations show that the difference is in fact of the order of 1% and less in martensitic NiTi, even though both bounds on the energy of mixing were rather expected to differ more significantly. Hence, in various circumstances it may be justified to simply work with the convexification of the multi-well energy, which is relatively easy to deal with, or with the lamination upper bound, which always corresponds to a physically realistic microstructure, as an estimate of the quasiconvexification. In order to obtain a potentially large difference between upper and lower bound, we consider the bounds along paths in strain space which involve incompatible strains. In monoclinic shape memory alloys, three-tuples of pairwise incompatible strains play a special role since they form so-called T 3-configurations, originally discussed in a stress-free setting. In this work, we therefore consider in particular numerical simulations along paths in strain space which are related to these T 3-configurations. Interestingly, we observe that the second-order lamination upper bound along such paths is related to the geometry of the T 3-configurations. In addition to the purely martensitic regime, we also consider

  8. Surface structure and hole localization in bismuth vanadate: A first principles study

    Science.gov (United States)

    Kweon, Kyoung E.; Hwang, Gyeong S.

    2013-09-01

    The monoclinic and tetragonal phases of bismuth vanadate (BiVO4) have been found to exhibit significantly different photocatalytic activities for water splitting. To assess a possible surface effect on the phase-dependent behavior, we calculate and compare the geometries and electronic structures of the monoclinic and tetragonal BiVO4 (001) surfaces using hybrid density functional theory. The relaxed atomic configurations of these two surfaces are found to be nearly identical, while an excess hole shows a relatively stronger tendency to localize at the surface than the bulk in both phases. Possible factors for the phase-dependent photocatalytic activity of BiVO4 are discussed.

  9. Nanoconfinement crystallization of frustrated alkyl groups: crossover of mesophase to crystalline structure.

    Science.gov (United States)

    Shi, Haifeng; Wang, Haixia; Xin, John H; Zhang, Xingxiang; Wang, Dujin

    2011-04-07

    Crossover of mesophase to crystalline structure in the nanoconfinement crystallization process of frustrated side groups elucidates the critical crystal thickness d(c) or the length scale of side groups, which defines the transition process from mesophase (hexagonal and monoclinic phase) to crystalline phase (orthorhombic phase) of confined CH(2) sequences in a given crystal size restriction.

  10. Monoclinic form of (cyanato-κN{2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolato-κ4O,N,N′,O′}manganese(III

    Directory of Open Access Journals (Sweden)

    Daopeng Zhang

    2010-12-01

    Full Text Available The title compound, [Mn(C16H14N2O2(NCO], is a monoclinic polymorph of the previously published orthorhombic form [Lu et al. (2006. Inorg. Chem. 45, 3538–3548]. The MnIII ion is chelated by a tetradentate Schiff base ligand and coordinated by the N atom of a cyanate ligand in a distorted square-pyramidal arrangement. In the crystal, there are short intermolecular Mn...Ophenolate distances of 2.752 (3 Å between pairs of inversion-related molecules.

  11. Nanodomain structures with hierarchical inhomogeneities in PMN-PT.

    Science.gov (United States)

    Kurushima, Kosuke; Kobayashi, Keisuke; Mori, Shigeo

    2012-09-01

    The nanometric domain configuration of (1 - x) Pb(Mg(1/3)Nb(2/3))O(3-x)PbTiO(3) [(1 - x)PMN-xPT] single crystals in the monoclinic phase around a morphotropic phase boundary (MPB) has been examined thoroughly by means of transmission electron microscopy (TEM). Domain structures with hierarchically inhomogeneous configuration were found in the monoclinic phase near the MPB region around x ~ 0.32, which are characterized as nanoscaled lamella-type domain structures with ~10 nm width inside macroscopic-sized banded domains with 100 to 200 nm width. To elucidate formation processes of the domain structures with hierarchically inhomogeneous configuration, an in situ TEM observation of changes of the domain structures in the temperature window between 298K and 500K was carried out. It is revealed that these nanoscaled lamella-type domain structures with ~10 nm width appear inside the banded domains as a result of the tetragonal structure and are inherent to the monoclinic phase.

  12. 氮化锗多形体的四方、 单斜和正交畸变的理论研究%Theoretical Studies on Tetragonal, Monoclinic and Orthorhombic Distortions of Germanium Nitride Polymorphs

    Institute of Scientific and Technical Information of China (English)

    仓玉萍; 陈东; 杨帆; 杨慧明

    2016-01-01

    采用量子化学从头算方法,对Ge3 N4的四方、单斜和正交结构同质异相体的微结构、态密度和声子谱进行了研究.形成焓为负值、弹性常数满足Born稳定性准则和声子谱无虚频等结果证实在0~20 GPa范围内3种相都能保持结构稳定.温度变化影响到晶胞体积,从而使体模量发生改变.3种Ge3 N4都属于半导体,Ge原子和N原子之间存在明显的s-p杂化现象.当压强增大时诱发了离域电子,从而使体系的带隙减小.本文还采用准谐近似对Ge3 N4的热力学性质进行了研究,结果表明,温度和压强对热膨胀系数、 熵、 热容、德拜温度和格林爱森参数产生了明显影响.m-Ge3 N4和t-Ge3 N4的热膨胀系数分别为o-Ge3 N4的3倍和2倍.t-Ge3 N4和o-Ge3 N4的晶格谐振频率基本不受温度的影响.%Applying the ab initio pseudo-potential technique, we had predicted the lattice structures, density of states, phonon dispersion curves of the recently-discovered tetragonal, monoclinic and orthorhombic phases of Ge3 N4. The negative formation enthalpy, the satisfactory of Born ' s stability criteria and no imaginary frequency can be seen in the phonon dispersion curves proof that the three Ge3 N4 polymorphs can retain their stabilities in the pressure range of 0―20 GPa. The temperature affects the cell volume, thereby decreasing the bulk modulus. The band gaps show that Ge3 N4 are semiconductors, while obvious s-p hybridizations can be seen in the density of states. The band gaps decrease with applied pressure, which is due mainly to the generation of non-local electrons. Then, the quasi-harmonic approximation is used to study the thermodynamic properties of Ge3 N4. The results show that the thermal expansion coefficient, entropy, heat capacity, Debye temperature and Grüneisen parameter are significantly affected by both temperature and pressure. The thermal expansions of m-Ge3 N4 and t-Ge3 N4 are three and two times greater than that of

  13. 不规则单斜地层中磁弹性剪切波的色散方程%Dispersion Equation of Magnetoelastic Shear Waves in an Irregular Monoclinic Layer

    Institute of Scientific and Technical Information of China (English)

    A·查托帕答雅; S·古普塔; S·A·萨胡; A·K·辛格; 黄雅意

    2011-01-01

    The propagation of horizontally polarised shear waves in an internal magnetoelastic monoclinic stratum with irregularity in lower interface was studied. The stratum was sandwiched between two magnetoelastic monoclinic semi-infinite media. Dispersion equation was obtained in closed form. In absence of magnetic field and irregularity of the medium, the dispersion equation agrees with the equation of classical case in three layered media. The effect of magnetic field and size of irregularity on the phase velocity has been depicted by means of graphs.%在内夹磁弹性单斜地层中,下界面不规则变化时,研究水平偏振剪切波的传播,该地层夹在两个半无限磁弹性单斜介质之间,得到了闭式的色散方程.不计磁场及介质界面的不规则性,该色散方程与三层介质中经典方程相一致.图示了磁场和界面不规则深度对相速度的影响.

  14. Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO2

    DEFF Research Database (Denmark)

    Taylor, M.A.; Alonso, R.E.; Errico, L.A.

    2012-01-01

    A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine electronic, structural, and hyperfine interactions in pure and Ta-doped zirconium dioxide in its monoclinic phase (m-ZrO2). From the theoretical point of view, the full-potential linear augmented...

  15. Crystal structure of owyheeite, Ag1.5Pb4.43Sb6.07S14

    DEFF Research Database (Denmark)

    Laufek, Frantisek; Pazout, Richard; Makovicky, Emil

    2007-01-01

    The crystal structure of owyheeite, a natural Ag-Pb-Sb sulphosalt from hydrothermal veins at Kutná Hora in central Bohemia, Czech Republic has been refined from powder X-ray synchrotron data, with a final Rwp = 4.1 %. The symmetry is monoclinic, space group P21/c, with a = 4.1035(1), b = 27...

  16. Influence of crystal structure of nanosized ZrO2 on photocatalytic degradation of methyl orange

    Science.gov (United States)

    Basahel, Sulaiman N.; Ali, Tarek T.; Mokhtar, Mohamed; Narasimharao, Katabathini

    2015-02-01

    Nanosized ZrO2 powders with near pure monoclinic, tetragonal, and cubic structures synthesized by various methods were used as catalysts for photocatalytic degradation of methyl orange. The structural and textural properties of the samples were analyzed by X-ray diffraction, Raman spectroscopy, TEM, UV-vis, X-ray photoelectron spectroscopy (XPS), and N2 adsorption measurements. The performance of synthesized ZrO2 nanoparticles in the photocatalytic degradation of methyl orange under UV light irradiation was evaluated. The photocatalytic activity of the pure monoclinic ZrO2 sample is higher than that of the tetragonal and cubic ZrO2 samples under optimum identical conditions. The characterization results revealed that monoclinic ZrO2 nanoparticles possessed high crystallinity and mesopores with diameter of 100 Å. The higher activity of the monoclinic ZrO2 sample for the photocatalytic degradation of methyl orange can be attributed to the combining effects of factors including the presence of small amount of oxygen-deficient zirconium oxide phase, high crystallinity, large pores, and high density of surface hydroxyl groups.

  17. Influence of crystal structure of nanosized ZrO2 on photocatalytic degradation of methyl orange.

    Science.gov (United States)

    Basahel, Sulaiman N; Ali, Tarek T; Mokhtar, Mohamed; Narasimharao, Katabathini

    2015-01-01

    Nanosized ZrO2 powders with near pure monoclinic, tetragonal, and cubic structures synthesized by various methods were used as catalysts for photocatalytic degradation of methyl orange. The structural and textural properties of the samples were analyzed by X-ray diffraction, Raman spectroscopy, TEM, UV-vis, X-ray photoelectron spectroscopy (XPS), and N2 adsorption measurements. The performance of synthesized ZrO2 nanoparticles in the photocatalytic degradation of methyl orange under UV light irradiation was evaluated. The photocatalytic activity of the pure monoclinic ZrO2 sample is higher than that of the tetragonal and cubic ZrO2 samples under optimum identical conditions. The characterization results revealed that monoclinic ZrO2 nanoparticles possessed high crystallinity and mesopores with diameter of 100 Å. The higher activity of the monoclinic ZrO2 sample for the photocatalytic degradation of methyl orange can be attributed to the combining effects of factors including the presence of small amount of oxygen-deficient zirconium oxide phase, high crystallinity, large pores, and high density of surface hydroxyl groups.

  18. Pressure induced structural phase transition in SnS—An ab initio study

    Indian Academy of Sciences (India)

    M Rajagopalan; G Kalpana; V Priyamvadha

    2006-02-01

    The structural behaviour of SnS under pressure has been investigated by first principle density functional calculations of the total energy by the TB–LMTO approach. We find that SnS undergoes a structural phase transition from orthorhombic type to monoclinic type structure around 17 GPa which is in good agreement with the recent experimental study. In addition, the ground state properties are computed and compared with the available results.

  19. Presence of a monoclinic (Pm) phase in the morphotropic phase boundary region of multiferroic (1 − x)Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} solid solution: A Rietveld study

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Rishikesh, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in; Singh, Akhilesh Kumar, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

    2014-07-28

    We present here the results of structural studies on multiferroic (1 − x)Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} solid solution using Rietveld analysis on powder x-ray diffraction data in the composition range 0.35 ≤ x ≤ 0.55. The stability region of various crystallographic phases at room temperature for (1 − x)Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} is determined precisely. Structural transformation from pseudo-cubic (x ≤ 0.40) to tetragonal (x ≥ 0.50) phase is observed via phase coexistence region demarcating the morphotropic phase boundary. The morphotropic phase boundary region consists of coexisting tetragonal and monoclinic structures with space group P4mm and Pm, respectively, stable in composition range 0.41 ≤ x ≤ 0.49 as confirmed by Rietveld analysis. The results of Rietveld analysis completely rule out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier workers. A comparison between the bond lengths for “B-site cations-oxygen anions” obtained after Rietveld refinement, with the bond length calculated using Shannon-Prewitt ionic radii, reveals the ionic nature of B-O (Ni/Ti-O) bonds for the cubic phase and partial covalent character for the other crystallographic phases.

  20. Materials for Adaptive Structural Acoustic Control. Volume 1

    Science.gov (United States)

    1993-04-06

    unusual response of thin film BaTiO3 is discussed in Appendix 49, which shows that for small grains (6-8 nm) the structure is cubic nonferroelectric, but...smart dental braces made from shape memory alloys Smart hulls and propulsion systems for navy ships and submarines that detect flow noise, remove... zirconia are a good example. Here the tetragonal-monoclinic phase change accompanied by ferroelastic twin wail motion are the stand-by phenomena capable of

  1. Evidence for anisotropic dielectric properties of monoclinic hafnia using valence electron energy-loss spectroscopy in high-resolution transmission electron microscopy and ab initio time-dependent density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Guedj, C. [University Grenoble Alpes, F-38000 Grenoble (France); CEA, LETI, MINATEC Campus, F-38054 Grenoble (France); Hung, L.; Sottile, F. [LSI, CNRS, CEA, École Polytechnique, F-91128 Palaiseau (France); European Theoretical Spectroscopy Facility (ETSF) (France); Zobelli, A. [LPS, CNRS and University Paris Sud, F-91405 Orsay (France); Blaise, P. [University Grenoble Alpes, F-38000 Grenoble (France); CEA, LETI, MINATEC Campus, F-38054 Grenoble (France); European Theoretical Spectroscopy Facility (ETSF) (France); Olevano, V. [University Grenoble Alpes, F-38000 Grenoble (France); European Theoretical Spectroscopy Facility (ETSF) (France); CNRS, Institut Néel, F-38042 Grenoble (France)

    2014-12-01

    The effect of nanocrystal orientation on the energy loss spectra of monoclinic hafnia (m-HfO{sub 2}) is measured by high resolution transmission electron microscopy (HRTEM) and valence energy loss spectroscopy (VEELS) on high quality samples. For the same momentum-transfer directions, the dielectric properties are also calculated ab initio by time-dependent density-functional theory (TDDFT). Experiments and simulations evidence anisotropy in the dielectric properties of m-HfO{sub 2}, most notably with the direction-dependent oscillator strength of the main bulk plasmon. The anisotropic nature of m-HfO{sub 2} may contribute to the differences among VEELS spectra reported in literature. The good agreement between the complex dielectric permittivity extracted from VEELS with nanometer spatial resolution, TDDFT modeling, and past literature demonstrates that the present HRTEM-VEELS device-oriented methodology is a possible solution to the difficult nanocharacterization challenges given in the International Technology Roadmap for Semiconductors.

  2. Evidence for anisotropic dielectric properties of monoclinic hafnia using valence electron energy-loss spectroscopy in high-resolution transmission electron microscopy and ab initio time-dependent density-functional theory

    Science.gov (United States)

    Guedj, C.; Hung, L.; Zobelli, A.; Blaise, P.; Sottile, F.; Olevano, V.

    2014-12-01

    The effect of nanocrystal orientation on the energy loss spectra of monoclinic hafnia (m-HfO2) is measured by high resolution transmission electron microscopy (HRTEM) and valence energy loss spectroscopy (VEELS) on high quality samples. For the same momentum-transfer directions, the dielectric properties are also calculated ab initio by time-dependent density-functional theory (TDDFT). Experiments and simulations evidence anisotropy in the dielectric properties of m-HfO2, most notably with the direction-dependent oscillator strength of the main bulk plasmon. The anisotropic nature of m-HfO2 may contribute to the differences among VEELS spectra reported in literature. The good agreement between the complex dielectric permittivity extracted from VEELS with nanometer spatial resolution, TDDFT modeling, and past literature demonstrates that the present HRTEM-VEELS device-oriented methodology is a possible solution to the difficult nanocharacterization challenges given in the International Technology Roadmap for Semiconductors.

  3. Crystal structure of putrescine aspartic acid complex

    OpenAIRE

    Ramaswamy, S.; Murthy, MRN

    1990-01-01

    Polyamines, putrescine, spermidine and spermine are ubiquitous biogenic cations believed to be important for a variety of cellular processes. In order to obtain structural information on the interaction of these amines with other biomolecules, the structure of a complex of putrescine with aspartic acid was determined using single crystal X-ray diffraction methods. The crystals belong monoclinic space group $C_2$ with $a = 21.504 \\AA$, $b = 4.779 \\AA$, $c = 8.350 \\AA$ and $\\beta = {97.63}^{\\ci...

  4. Ab initio study of the structural phase transitions of the double perovskites Sr2MWO6 (M=Zn, Ca, Mg)

    Science.gov (United States)

    Petralanda, U.; Etxebarria, I.

    2014-02-01

    We study the interplay of structural distortions in double perovskites Sr2MWO6 (M = Zn, Ca, Mg) by means of first-principles calculations and group theoretical analysis. Structure relaxations of the cubic, tetragonal, and monoclinic phases show that the ground states of the three compounds are monoclinic, although the energy difference between the monoclinic and tetragonal structures is very small in the case of Sr2MgWO6. The symmetry analysis of the distortions involved in the experimental and calculated low-temperature structures shows that the amplitude of two primary distortions associated to rigid rotations of the MX6 and WO6 octahedra are dominant, although the amplitude of a third mode related to deformations of the MX6 groups can not be neglected. The energy maps of the space spanned by the three relevant modes are calculated, and the couplings among the modes are evaluated, showing that the role of a hard secondary mode (in the Landau sense) coupled trilinearly to the two primary instabilities is crucial to stabilize the monoclinic ground state. Results suggest that the key role of the trilinear coupling among three modes could be rather common. A phenomenological theory including the effects of the chemical pressure is also developed. We find that the evolution of the stiffness constants in terms of the atomic substitution follows an accurate linear dependence and that the influence of quantum saturation of the order parameters could stabilize the tetragonal phase of Sr2MgWO6.

  5. Rich structural phase diagram and thermoelectric properties of layered tellurides Mo{sub 1−x}Nb{sub x}Te{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Ikeura, Koji; Sakai, Hideaki [Department of Applied Physics, University of Tokyo, Hongo, Tokyo 113-8656 (Japan); Bahramy, Mohammad Saeed [Department of Applied Physics, University of Tokyo, Hongo, Tokyo 113-8656 (Japan); RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama 351-0198 (Japan); Ishiwata, Shintaro, E-mail: ishiwata@ap.t.u-tokyo.ac.jp [Department of Applied Physics, University of Tokyo, Hongo, Tokyo 113-8656 (Japan); JST, PRESTO, Kawaguchi, Saitama 332-0012 (Japan)

    2015-04-01

    MoTe{sub 2} is a rare transition-metal ditelluride having two kinds of layered polytypes, hexagonal structure with trigonal prismatic Mo coordination and monoclinic structure with octahedral Mo coordination. The monoclinic distortion in the latter is caused by anisotropic metal-metal bonding. In this work, we have examined the Nb doping effect on both polytypes of MoTe{sub 2} and clarified a structural phase diagram for Mo{sub 1−x}Nb{sub x}Te{sub 2} containing four kinds of polytypes. A rhombohedral polytype crystallizing in polar space group has been newly identified as a high-temperature metastable phase at slightly Nb-rich composition. Considering the results of thermoelectric measurements and the first-principles calculations, the Nb ion seemingly acts as a hole dopant in the rigid band scheme. On the other hand, the significant interlayer contraction upon the Nb doping, associated with the Te p-p hybridization, is confirmed especially for the monoclinic phase, which implies a shift of the p-band energy level. The origin of the metal-metal bonding in the monoclinic structure is discussed in terms of the d electron counting and the Te p-p hybridization.

  6. Synthesis and crystal structure of the novel transition- metal substituted tin hydride H2Sn2[Mn(CO)5]4

    NARCIS (Netherlands)

    Bos, K.D.; Bulten, E.J.; Noltes, J.G.

    1975-01-01

    Dicyclopentadienyltin reacts with manganese pentacarbonyl hydride to give the first transition-metal substituted ditin dihydride, H[Mn(CO)5]2Sn---Sn- [Mn(CO)5]2H, the structure of which has been determined by X-ray analysis. The compound crystallizes in the monoclinic space group with four molecul

  7. Comparative analysis of the structure and morphology of a zirconia synthesized by combustion reaction with commercial zirconia; Analise comparativa da estrutura e morfologia de uma zirconia sintetizada por reacao de combustao com uma zirconia comercial

    Energy Technology Data Exchange (ETDEWEB)

    Silva, F.N.; Dantas, J.; Cunha, R.B.L.; Costa, A.C.F.M., E-mail: fnilson.s@hotmail.com [Universidade Federal de Campina Grande (UFCG), PB (Brazil). Departamento de Engenharia de Materiais; Pallone, E.M.J.A. [Universidade de Sao Paulo (USP), Pirassununga, SP (Brazil). Departamento de Ciencias Basicas

    2013-07-01

    This work aims to obtain zirconia (ZrO{sub 2}) by combustion reaction, and to make a comparative analysis regarding the structure and morphology of a commercial monoclinic zirconia. The synthetic ZrO{sub 2} was obtained by combustion reaction in batch of 15 g of product, used as precursor the n-propoxide of zirconium IV and urea. The commercial ZrO{sub 2} was supplied by Saint-Gobain Zirpro. The samples were characterized by DRX, SEM and particle size distribution. The results showed for the synthesized ZrO{sub 2} a major phase formation of monoclinic zirconia with trace of the orthorhombic zirconia phase, with crystallite size 16 nm and crystallinity 57%. In the commercial sample was identified only the single monoclinic phase with crystallite size 39 nm and crystallinity of 86%. Both samples have shown homogeneous morphology, constituted of very fine particles of approximately hexagonal shape, with average particle size of 47 to 72 nm, for the synthesized and commercial ZrO{sub 2}, respectively. Comparing among samples, it was found that synthesis by combustion reaction was effective to get monoclinic ZrO{sub 2} nanoparticles with traces of orthorhombic phase with morphology of the finer particles than commercial monoclinic ZrO{sub 2}. (author)

  8. Solid State Structure of Poly(9,9-dinonylfluorene)

    DEFF Research Database (Denmark)

    Torkkeli, Mika; Galbrecht, Frank; Scherf, Ullrich

    2015-01-01

    We report on X-ray diffraction and grazing-incidence X-ray diffraction data of poly(9,9-dinonylfluorene) (PF9) in bulk, thin films and in the 1% methylcyclohexane gel. We denote the main crystalline phase as alpha phase and propose that the unit cell is monoclinic (a = 29.31 angstrom, b = 23...... polymer chains) and to the stacking of aromatic main chain units along the b-axis. The polymer chains are aligned along the c-axis. Monoclinic structure agrees with the layer spacing of 14.6 angstrom, the stacking period d(040) = 5.89 angstrom and the monomer repeat distance of 8.33 angstrom. The alpha...

  9. Influence of crystal structure of nanosized ZrO2 on photocatalytic degradation of methyl orange

    OpenAIRE

    Basahel, Sulaiman N; Ali, Tarek T; Mokhtar, Mohamed; Narasimharao, Katabathini

    2015-01-01

    Nanosized ZrO2 powders with near pure monoclinic, tetragonal, and cubic structures synthesized by various methods were used as catalysts for photocatalytic degradation of methyl orange. The structural and textural properties of the samples were analyzed by X-ray diffraction, Raman spectroscopy, TEM, UV-vis, X-ray photoelectron spectroscopy (XPS), and N2 adsorption measurements. The performance of synthesized ZrO2 nanoparticles in the photocatalytic degradation of methyl orange under UV light ...

  10. Structure and vibrational spectra of L-alanine L-alaninium picrate monohydrate

    Science.gov (United States)

    Ghazaryan, V. V.; Fleck, M.; Petrosyan, A. M.

    2012-05-01

    Preparation, crystal and molecular structure as well as vibrational spectra of the crystal L-alanine L-alaninium picrate monohydrate are described. The title crystal is monoclinic, space group P21. The asymmetric unit contains one dimeric (L-Ala⋯L-Ala+) cation, one picrate anion and a water molecule. The O⋯O distance in the dimeric cation is equal to 2.553(2) Å. The IR and Raman spectra are interpreted based on the structure.

  11. First-principles calculations of high-pressure iron-bearing monoclinic dolomite and single-cation carbonates with internally consistent Hubbard U

    Science.gov (United States)

    Solomatova, Natalia V.; Asimow, Paul D.

    2017-08-01

    It has been proposed that iron has a significant effect on the relative stability of carbonate phases at high pressures, possibly even stabilizing double-cation carbonates (e.g., dolomite) with respect to single-cation carbonates (e.g., magnesite, aragonite and siderite). X-ray diffraction experiments have shown that dolomite transforms at 35 GPa to a high-pressure polymorph that is stable to decomposition; however, there has been disagreement on the structure of the high-pressure phase (Mao et al. in Geophys Res Lett 38, 2011. doi: 10.1029/2011GL049519; Merlini et al. in Proc Natl Acad Sci 109:13509-13514, 2012. doi: 10.1073/pnas.1201336109). Ab initio calculations interfaced with an evolutionary structure prediction algorithm demonstrated that a C2/c polymorph of pure CaMg(CO3)2 dolomite is more stable than previously reported structures (Solomatova and Asimow in Am Mineral 102:210-215, 2017, doi: 10.2138/am-2017-5830). In this study, we calculate the relative enthalpies up to 80 GPa for a set of carbonate phases including Fe-bearing solutions and endmembers, using the generalized gradient approximation and a Hubbard U parameter calculated through linear response theory to accurately characterize the electronic structure of Fe. When calculated with a constant U of 4 eV, the spin transition pressure of (Mg,Fe)CO3 agrees well with experiments, whereas an internally consistent U overestimates the spin transition pressure by 50 GPa. However, whether we use constant or internally consistent U values, a higher iron concentration increases the stability field of dolomite C2/c with respect to single-cation carbonate assemblages, but iron-free dolomite is not stable with respect to single-cation carbonates at any pressure. Thus, high-pressure polymorphs of Fe-bearing dolomite could in fact represent an important reservoir for carbon storage within oxidized sections of Earth's mantle.

  12. Lattice dynamics and electronic structure of energetic solids LiN3 and NaN3: A first principles study

    OpenAIRE

    Babu, K Ramesh; Vaitheeswaran, G.

    2013-01-01

    We report density functional theory calculations on the crystal structure, elastic, lattice dynamics and electronic properties of iso-structural layered monoclinic alkali azides, LiN3 and NaN3. The effect of van der Waals interactions on the ground- state structural properties is studied by using various dispersion corrected density functionals. Based on the equilibrium crystal structure, the elastic constants, phonon dispersion and phonon density of states of the compounds are calculated. Th...

  13. Optical and structural characterisation of pure and Pr{sup 3+} doped LaPO{sub 4} and CePO{sub 4} nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Macalik, L., E-mail: L.Macalik@int.pan.wroc.pl [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, ul. Okolna 2, 50-422 Wroclaw (Poland); Tomaszewski, P.E. [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, ul. Okolna 2, 50-422 Wroclaw (Poland); Matraszek, A.; Szczygiel, I. [Department of Inorganic Chemistry, Faculty of Engineering and Economics, Wroclaw University of Economics, ul. Komandorska 118/120, 53-345 Wroclaw (Poland); Solarz, P. [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, ul. Okolna 2, 50-422 Wroclaw (Poland); Godlewska, P. [Department of Bioorganic Chemistry, Faculty of Engineering and Economics, Wroclaw University of Economics, ul. Komandorska 118/120, 53-345 Wroclaw (Poland); Sobczyk, M. [Faculty of Chemistry, University of Wroclaw, ul. F. Joliot-Curie 14, 50-383 Wroclaw (Poland); Hanuza, J. [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, ul. Okolna 2, 50-422 Wroclaw (Poland); Department of Bioorganic Chemistry, Faculty of Engineering and Economics, Wroclaw University of Economics, ul. Komandorska 118/120, 53-345 Wroclaw (Poland)

    2011-07-07

    Highlights: > The nanoparticles (12-30 nm) of hydrated (hexagonal) and water-free (monoclinic) phases of lanthanum and cerium orthophosphates La(Ce)PO{sub 4} were obtained by the hydrothermal method. > Differences between hexagonal and monoclinic nanocrystals are very well reflected in the vibrational spectra and a slight influence of the environment conditions (pH) of the crystallisation is found. > The structure differences and environment conditions of the crystallisation (pH) play role in the luminescent properties. - Abstract: The rod- and stick-shaped nanocrystalline cerium and lanthanum orthophosphates, pure and Pr{sup 3+} doped, have been synthesised by the hydrothermal method in acidic (pH 1) or alkaline (pH 11) environment. Subsequent calcination of as-obtained powders at different temperatures, 500 and 900 deg. C, led to the formation of hexagonal and monoclinic phases, respectively. The hexagonal phase at room temperature has been identified as hydrated orthophosphate with zeolite water inside the channels of the structure. The monoclinic phase is free of water. The average grain size is about 12-30 nm depending on the calcination temperature and preparation conditions. The structural, morphological and optical (vibrational and luminescent) properties have been characterised and their changes due to the temperature and different acidity in the starting materials have been studied.

  14. Structural and electronic properties of poly(vinyl alcohol) using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Dabhi, Shweta, E-mail: shwetadabhi1190@gmail.com; Jha, Prafulla K., E-mail: shwetadabhi1190@gmail.com [Department of Physics, Maharaja Krishnakumasinhji Bhavnagar University, Bhavnagar-364001 (India)

    2014-04-24

    The first principles calculations have been carried out to investigate the structural, electronic band structure density of states along with the projected density of states for poly(vinyl alcohol). Our structural calculation suggests that the poly(vinyl alcohol) exhibits monoclinic structure. The calculated structural lattice parameters are in excellent agreement with available experimental values. The band structure calculations reveal that the direct and indirect band gaps are 5.55 eV and 5.363 eV respectively in accordance with experimental values.

  15. Polarized IR reflectance spectra of the monoclinic single crystal K2Ni(SO4)2.6H2O: dispersion analysis, dielectric and optical properties.

    Science.gov (United States)

    Ivanovski, Vladimir; Mayerhöfer, Thomas G; Popp, Jürgen; Petrusevski, Vladimir M

    2008-02-01

    Polarized IR reflectance spectra of K2Ni(SO4)2.6H2O single crystal (belonging to the group of Tutton salts) were recorded at near-normal incidence. From the dispersion analysis performed on the spectra recorded from the ac crystal plane, mode parameters: transversal frequency, oscillator strength, attenuation constant and the orientation of the transition moment were determined. The polarized spectrum along the b crystallographic axis was also recorded and a dispersion analysis performed. Comparison between the spectroscopically obtained transition moment directions with those obtained from the structure data for various modes is discussed. All dielectric tensor component values were obtained for the whole mid-IR frequency range. Also, the real and the imaginary parts of the complex indexes of refraction for the waves with wave vector in the direction of the b crystallographic axis and in the ac plane (when the direction of the electric vector is oriented along the b axis) were found as functions of frequency.

  16. Crystal structure of zirconia by Rietveld refinement

    Institute of Scientific and Technical Information of China (English)

    王大宁; 郭永权; 梁开明; 陶琨

    1999-01-01

    The crystal structures and phase transformation of zirconia ceramics have been investigated by means of X-ray powder diffraction and Rietveld powder diffraction profile fitting technique. A structural transition from monoclinic to tetragonal occurs when Y2O3 and CeO2 are doped into zirconia. The space group of the tetragonal structure is P42/nmc, Z=2. The lattice parameters are α=0.362 6(5) nm, c=0.522 6(3)nm for CeO2 doped zirconia and α=0. 360 2(8)nm, c=0. 517 9(1)nm for Y2O3 doped zirconia, respectively. In each unit cell, there are two kinds of equivalent positions, i. e. 2b and 4d, which are occupied by Zr4+, M(M=Y3+, Ce4+) cations and O2- anions, respectively. The crystallographic correlation among the cubic, tetragonal and monoclinic structures of ZrO2 is discussed.

  17. Pyroelectric properties of the monoclinic rare earth nitrates A{sub 2}Ln(NO{sub 3}){sub 5}.4H{sub 2}O (A = NH{sub 4}, Rb; Ln = La, Ce)

    Energy Technology Data Exchange (ETDEWEB)

    Ackermann, Matthias; Andersen, Lionel; Becker, Petra; Bohaty Ladislav [Koeln Univ. (Germany). Inst. fuer Kristallographie

    2015-07-01

    The pyroelectric effect of four isomorphic monoclinic (space group Cc), non-ferroelectric rare earth nitrates A{sub 2}Ln(NO{sub 3}){sub 5}.4H{sub 2}O (A = NH{sub 4}, Rb; Ln = La, Ce) was investigated in the temperature range between 100 K and 300 K, using a home-made continuous-flow cryostat for measurements of pyroelectric currents. The symmetry-allowed temperature-dependent change of orientation of the pyroelectric vector p within the mirror plane is unusually large, showing a rotation of p of 148 , 129 , 36 and 40 for (NH{sub 4}){sub 2}La(NO{sub 3}){sub 5}.4H{sub 2}O, (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 5}.4H{sub 2}O, Rb{sub 2}La(NO{sub 3}){sub 5}.4H{sub 2}O and Rb{sub 2}Ce(NO{sub 3}){sub 5}.4H{sub 2}O, respectively, while changing the temperature from 100 K to 300 K in each case. The pyroelectric coefficients are up to ten times larger than p{sub 3} of tourmaline. In addition, new data of the pyroelectric coefficients of Li{sub 2}SO{sub 4}.H{sub 2}O and BiB{sub 3}O{sub 6} and their temperature dependence are given.

  18. Preparation and structure characteristics of nano-Bi2O3 powders with mixed crystal structure

    Institute of Scientific and Technical Information of China (English)

    LI Wei

    2005-01-01

    The nano-Bi2 O3 powders were prepared by a chemical precipitation method with Bi(NO3)3, H NO3 and NaOH as reactants. The structural characteristics and morphology of nano-Bi2O3 powders were investigated by X-ray diffraction and transmission electron microscopy, respectively. The results show that under the optimum condition that 300 g/L Bi(NO3)3 reacts at 90 ℃ for 2 h, the Bi2O3 powders with 60 nm on the average and 99.5% in purity are obtained. The prepared nano-Bi2 O3 powders contain a mixed crystal structure of monoclinic and triclinic in stead of traditional structure of monoclinic α-Bi2 O3. And the mixed crystal structure is stable in air. The reason for the appearance of the mixed crystal structure may be that the ionic radius ratio of Bi3+ to O2- changes easily during the formation of nano-Bi2 O3 particles by a chemical precipitation method.

  19. What is a twin structure? An answer from microcline minerals from pegmatites

    OpenAIRE

    Sánchez Muñoz, Luis; Crespo Feo, Elena; García-Guinea, Javier; Moura, Odulio J. M. de; Zagorsky, Victor Ye.

    2009-01-01

    Twin-structures in microcline specimens from granite pegmatites were studied by polarized light microscopy (PLM) and Raman microprobe (RMP) spectra. Ordinary and diagonal Albite-Pericline orientation variants from transformation twinning (after a monoclinic precursor) and subsequent solid-state recrystallization twinning were observed. They exhibit a ¿complexity¿, related to the particular organizations of the twin units, that is totally expected from traditional crystallographic and equilibr...

  20. Hydrothermal synthesis, structure and characterization of new NASICON related potassium iron (III) pyrophosphate

    Indian Academy of Sciences (India)

    G S Gopalakrishna; B H Doreswamy; M J Mahesh; M Mahendra; M A Sridhar; J Shashidhara Prasad; K G Ashamanjari

    2005-02-01

    A new potassium iron (III) pyrophosphate was synthesized by hydrothermal technique and characterized by X-ray studies. The compound crystallizes in a monoclinic space group, 21/, with cell parameters, = 7.365(2) Å, = 10.017(2) Å, = 8.214(1) Å, = 106.50(1)° and = 4. The structure has tunnel-type cavities and are congenial for ion transportation through them. The compound exhibits moderate thermal stability.

  1. X-ray Structure of Bis(salicylidene)-p-diaminobenzene

    Institute of Scientific and Technical Information of China (English)

    ZHANG Shu-sheng; YE Su-juan; ZHANG Tong; LI Xue-mei

    2004-01-01

    The crystal and molecular structures of Schiff base bis (salicylidene)-p-diaminobenzene were determined by X-ray crystallography. It crystallized in a monoclinic system with space group P2 (1)/c, lattice parameters a=1.4649(3) nm, b=0.45770(9) nm, c=1.2241(2) nm, α=γ=90.00°, β=112.07 (3)°, V=0. 7606(3) nm3, and Z=4. The crystal structure of the title compound is composed of discrete monomeric molecule of (C6HD (NCC6H4OH)2 which is planar. The intermolecular hydrogen bonds make the compound steady.

  2. Synthesis and Crystal Structure of Metronidazole-derived Compound

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    A MET-OH derivative, MET-OTs 1, was designed, prepared and structurally charac- terized by single-crystal X-ray diffraction. X-ray structure analysis reveals that 1 crystallizes in the monoclinic system, space group P21/c, with a = 16.1178(14), b = 7.5473(6), c = 13.4161(11) (A), V = 1520.3(2) (A)3, β = 111.3210(10)o, Z = 4, Dc = 1.421 g/cm3 and F(000) = 680.

  3. Crystal structure and photoluminescence correlations in white emitting nanocrystalline ZrO{sub 2}:Eu{sup 3+} phosphor: Effect of doping and annealing

    Energy Technology Data Exchange (ETDEWEB)

    Dhiren Meetei, S. [Department of Physics, Manipur University, Canchipur, Imphal 795003 (India); Dorendrajit Singh, S., E-mail: dorendrajit@yahoo.co.in [Department of Physics, Manipur University, Canchipur, Imphal 795003 (India); Shanta Singh, N. [Department of Physics, Manipur University, Canchipur, Imphal 795003 (India); Sudarsan, V., E-mail: vsudar@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Ningthoujam, R.S., E-mail: rsn@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Tyagi, M.; Gadkari, S.C. [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Tewari, R. [Material Science Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Vatsa, R.K. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

    2012-02-15

    White emitting nanocrystalline ZrO{sub 2}:Eu{sup 3+} phosphors were synthesized by a simple precipitation route without using a capping agent. X-ray diffraction (XRD) study of ZrO{sub 2} and ZrO{sub 2}:Eu{sup 3+}samples revealed the presence of monoclinic and tetragonal phases. The monoclinic phase increases with increase in the annealing temperature while the tetragonal phase increases with increase in the concentration of Eu{sup 3+}. This can be attributed to the presence of oxygen vacancy evolved when Zr{sup 4+} is replaced by Eu{sup 3+}. Photoluminescence (PL) emission peaks of Eu{sup 3+} are observed at 591, 596, 606 and 613 nm on monitoring excitation wavelengths at 250, 286, 394 and 470 nm. The peaks at 591 and 606 nm were found to correlate with the tetragonal phase and those at 596 and 613 nm with the monoclinic phase. Intensities of these peaks are found to change as the crystal structure changes. The lifetime value corresponding to 591 nm peak increases with Eu{sup 3+} concentration at a particular heating temperature indicating increase of tetragonal phase with respect to monoclinic phase. The CIE co-ordinates of the doped samples were found to be close to that of white color (0.33, 0.33). The changes in the crystal structure of the doped samples due to doping and annealing did not affect the white color emission. - Highlights: Black-Right-Pointing-Pointer Both the tetragonal and monoclinic phases of ZrO{sub 2} are obtained. Black-Right-Pointing-Pointer With the increase of doping concentration, the presence of tetragonal phase increases. Black-Right-Pointing-Pointer Crystalline phase of ZrO{sub 2} changes to tetragonal phase with Eu{sup 3+} concentration ({<=}10%). Black-Right-Pointing-Pointer The samples give white emission.

  4. Effect of Cr doping on structure of LiMnO2

    Institute of Scientific and Technical Information of China (English)

    谷亦杰; 周恒辉; 陈继涛; 常文保

    2003-01-01

    The monoclinic and orthorhombic ordered-rocksalt polymorphs of LiMnO2 are of interest as high-capacity cathode materials for rechargeable Li batteries. LiMnO2 and LiMn1-xCrxO2 were prepared by a high temperature solid-state route. In comparison with undoping Cr orthorhombic LiMnO2, monoclinic LiMnO2 was preserved with Cr doping. The volume of m-LiMnO2 decreasing with increasing Cr confirms that the length of bond around Cr ion decreases with Mn substituted by Cr ion. A phase transformation mechanism was proposed for understanding the structure relationship between the LiMnO2 and chromium-substituted LiMnO2 oxides.

  5. Surface structure and hole localization in bismuth vanadate: A first principles study

    Energy Technology Data Exchange (ETDEWEB)

    Kweon, Kyoung E.; Hwang, Gyeong S. [Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712 (United States)

    2013-09-23

    The monoclinic and tetragonal phases of bismuth vanadate (BiVO{sub 4}) have been found to exhibit significantly different photocatalytic activities for water splitting. To assess a possible surface effect on the phase-dependent behavior, we calculate and compare the geometries and electronic structures of the monoclinic and tetragonal BiVO{sub 4} (001) surfaces using hybrid density functional theory. The relaxed atomic configurations of these two surfaces are found to be nearly identical, while an excess hole shows a relatively stronger tendency to localize at the surface than the bulk in both phases. Possible factors for the phase-dependent photocatalytic activity of BiVO{sub 4} are discussed.

  6. Magnetic and structural properties of the double-perovskite Ca 2FeReO 6

    Science.gov (United States)

    Westerburg, W.; Lang, O.; Ritter, C.; Felser, C.; Tremel, W.; Jakob, G.

    2002-04-01

    We suceeded in the preparation of polycrystalline Ca 2FeReO 6 which has a Curie temperature TC of 540 K, the highest value of all magnetic perovskites investigated till now. This material has been characterised by X-ray and neutron powder diffraction. We found at 548 K, a monoclinic unit cell (space group P2 1/ n) with a=5.4366(5) Å, b=5.5393(5) Å, c=7.7344(5) Å, and β=90.044(4)°. For temperatures below 400 K, a phase separation in two monoclinic phases with identical cell volume is observed in neutron scattering. The two phases possess different magnetic structure and coercivity. The conductivity is thermally activated for all temperatures and no significant magnetoresistivity is observed.

  7. Thickness-induced structural phase transformation of layered gallium telluride.

    Science.gov (United States)

    Zhao, Q; Wang, T; Miao, Y; Ma, F; Xie, Y; Ma, X; Gu, Y; Li, J; He, J; Chen, B; Xi, S; Xu, L; Zhen, H; Yin, Z; Li, J; Ren, J; Jie, W

    2016-07-28

    The thickness-dependent electronic states and physical properties of two-dimensional materials suggest great potential applications in electronic and optoelectronic devices. However, the enhanced surface effect in ultra-thin materials might significantly influence the structural stability, as well as the device reliability. Here, we report a spontaneous phase transformation of gallium telluride (GaTe) that occurred when the bulk was exfoliated to a few layers. Transmission electron microscopy (TEM) results indicate a structural variation from a monoclinic to a hexagonal structure. Raman spectra suggest a critical thickness for the structural transformation. First-principle calculations and thermodynamic analysis show that the surface energy and the interlayer interaction compete to dominate structural stability in the thinning process. A two-stage transformation process from monoclinic (m) to tetragonal (T) and then from tetragonal to hexagonal (h) is proposed to understand the phase transformation. The results demonstrate the crucial role of interlayer interactions in the structural stability, which provides a phase engineering strategy for device applications.

  8. Structure induced Yb valence changes in the solid solution Yb(x)Ca(1-x)C2.

    Science.gov (United States)

    Link, Pascal; Glatzel, Pieter; Kvashnina, Kristina; Trots, Dmytro M; Smith, Ronald I; Ruschewitz, Uwe

    2013-06-17

    The solid solution Yb(x)Ca(1-x)C2 (0 ≤ x ≤ 1) was synthesized by reaction of the elements at 1323 K. The crystal structures within this solid solution, as elucidated from synchrotron powder diffraction data, depend on x and exhibit some interesting features that point to a structure dependent valence state of Yb. Compounds with x ≥ 0.75 crystallize in the tetragonal CaC2 type structure (I4/mmm, Z = 2) and obey Vegard's law; for x ≤ 0.75 the monoclinic ThC2 type structure (C2/c, Z = 4) is found, which coexists with the monoclinic CaC2-III type structure (C2/m, Z = 4) for x ≤ 0.25. The monoclinic modifications show a strong deviation from Vegard's law. Their unit cell volumes are remarkably larger than expected for a typical Vegard system. HERFD-XANES spectroscopic investigations reveal that different Yb valence states are responsible for the observed volume anomalies. While all tetragonal compounds contain mixed-valent Yb with ∼75% Yb(3+) (similar to pure YbC2), all monoclinic modifications contain exclusively Yb(2+). Therefore, Yb(x)Ca(1-x)C2 is a very rare example of a Yb containing compound showing a strong structure dependence of the Yb valence state. Moreover, temperature dependent synchrotron powder diffraction, neutron TOF powder diffraction, and HERFD-XANES spectroscopy experiments reveal significant Yb valence changes in some compounds of the Yb(x)Ca(1-x)C2 series that are induced by temperature dependent phase transitions. Transitions from the tetragonal CaC2 type structure to the monoclinic ThC2 or the cubic CaC2-IV type structure (Fm3m, Z = 4) are accompanied by drastic changes of the mean Yb valence from ∼2.70 to 2.0 in compounds with x = 0.75 and x = 0.91. Finally, the determination of lattice strain arising inside the modifications with ordered dumbbells (ThC2 and CaC2 type structures) by DSC measurements corroborated our results concerning the close relationship between crystal structure and Yb valence in the solid solution Yb(x)Ca(1-x

  9. Weak Ferromagnetism below 41 K and Structural Transition at 395 K in CeIr3B2 Single Crystal

    Science.gov (United States)

    Kubota, Kazuhiro; Matsuoka, Eiichi; Funasako, Yusuke; Mochida, Tomoyuki; Sakurai, Takahiro; Ohta, Hitoshi; Onimaru, Takahiro; Takabatake, Toshiro; Sugawara, Hitoshi

    2013-10-01

    We report on the discovery of ferromagnetic behavior below TC = 41 K in CeIr3B2 single crystals by means of magnetization, electrical resistivity, and specific heat measurements. The ferromagnetic transition temperature is unusually high despite the lack of magnetic elements except Ce, which is the second highest transition temperature recorded after CeRh3B2 (TC˜ 120 K). The ferromagnetic ordered moment is estimated to be μs˜ 0.04 μB/Ce at 1.8 K, which lies in the c-plane of a monoclinic crystal structure. A structural phase transition from monoclinic to hexagonal occurs approximately at 395 K upon heating. The similarity and difference in physical properties between CeIr3B2 and CeRh3B2 are discussed.

  10. High pressure structural and vibrational properties of the spin-gap system Cu2PO4(OH)

    Science.gov (United States)

    Malavi, Pallavi S.; Karmakar, S.; Karmakar, Debjani; Mishra, A. K.; Bhatt, H.; Patel, N. N.; Sharma, Surinder M.

    2013-01-01

    The structural and vibrational properties of the spin-gapped system Cu2PO4(OH) have been investigated at room temperature under high pressure up to ˜20 GPa by Raman scattering and synchrotron-based x-ray diffraction and infrared (IR) spectroscopic measurements. The orthorhombic phase (space group Pnnm, z = 4) remains stable up to at least 7 GPa where it undergoes a weakly first order structural transition (with negligible volume drop) to a monoclinic phase (space group P21/n, z = 4) with an abrupt monoclinic distortion. Refinement of atomic positions has been performed for the low pressure phase. The conspicuous changes in the vibrational spectra (Raman as well as far-IR) confirm this phase transition. At further higher pressures the monoclinic angle increases rapidly and the system transforms irreversibly into a disordered phase. Detailed vibrational analyses have been performed in the orthorhombic phase and pressure-induced structural evolution has been correlated with the vibrational modes corresponding to the Cu-O bonds. A strong negative pressure dependence of hydroxyl mode frequencies (as observed from the mid-IR absorption spectra) supports the pressure-induced structural disordering at higher pressures.

  11. Low-temperature structural behaviour of LaCoO3 - A high-resolution neutron study

    Science.gov (United States)

    Bull, Craig L.; Knight, Kevin S.

    2016-07-01

    We present the temperature evolution of the crystallographic structure of LaCoO3 in the range 4-300 K. We observe no anomalies in the rhombohedral unit cell parameters at temperatures where electronic transitions are expected to occur. We also find no evidence of the monoclinic distortion of the unit cell proposed others. We parameterise the octahedral tilt and distortion as a function of temperature which show a linear evolution towards a more symmetric form.

  12. Crystallography, chemistry and structural disorder in the new high-Tc Bi-Ca-Sr-Cu-O superconductor

    Science.gov (United States)

    Veblen, D. R.; Heaney, P. J.; Angel, R. J.; Finger, L. W.; Hazen, R. M.

    1988-01-01

    Diffraction experiments are reported which indicate that the new Bi-Ca-Sr-Cu-O layer-structure superconductor possesses a primitive orthorhombic unit cell with probable space group Pnnn. The material exhibits severe structural disorder which is primarily related to stacking within the layers. The apparent orthorhombic structure is an average resulting from orthorhombic material mixed with monoclinic domains in two twinned orientations. Two distinct types of structural disorder that are common in materials synthesized to date are also described. This disorder complicates the crystallographic analysis and suggests that X-ray and neutron diffraction methods may yield only an average structure.

  13. The structure of ? precipitates in Mg-Zn-Y alloys

    Science.gov (United States)

    Singh, Alok; Rosalie, Julian M.; Somekawa, Hidetoshi; Mukai, Toshiji

    2010-09-01

    It is shown here by high-resolution electron microscopy that the structure of rod-like ? precipitates perpendicular to the basal planes of the magnesium matrix in Mg-Zn-Y alloys consist of complex domains at nanoscale. These domains can be recognized to be those of monoclinic Mg4Zn7 phase and hexagonal Laves phase MgZn2 with axial orientations ? . Due to disorder, often complete unit cells of the Mg4Zn7 structure cannot be recognized. Inside a domain of Mg4Zn7, the structure may locally transform to that of MgZn2. The structure of both the phases are composed of similar units of icosahedral coordinations. Maintaining the above axial orientation, the Mg4Zn7 can exhibit two orientation relationships with the matrix, ? or ? . The hexagonal MgZn2 forms in the monoclinic Mg4Zn7 in two different orientations, related to rhombic units (with angle ∼72°) in the Mg4Zn7 unit cell. With the common axial relationship given above, these two orientation relationships can be given as ? or ? . One of these two variants forms a known orientation relationship ? , ? with the matrix. The structure of the MgZn2 was found to be modified by the ordering of zinc layers perpendicular to the hexagonal axis.

  14. Crystal structure of alpha poly-p-xylylene.

    Science.gov (United States)

    Kubo, S.; Wunderlich, B.

    1971-01-01

    A crystal structure of alpha poly-p-xylylene is proposed with the help of data of oriented crystals grown during polymerization. The unit cell is monoclinic with the parameters a = 8.57 A, b = 10.62 A, c = 6.54 A (chain axis), and beta = 101.3 deg. Four repeating units per cell lead to a calculated density of 1.185 g/cu cm and a packing density of 0.71. The probable space group is P2 sub 1/m.

  15. Structural and spectral investigation of terbium molybdate nanophosphor

    Science.gov (United States)

    Mani, Kamal P.; Vimal, G.; Biju, P. R.; Joseph, Cyriac; Unnikrishnan, N. V.; Ittyachen, M. A.

    2015-09-01

    Terbium molybdate nanophosphors were synthesized through a facile sol-gel route. The structure of the phosphors was characterized by X-ray diffraction, Raman spectra and Fourier transform infrared spectroscopy analysis. The X-ray diffraction studies revealed that the structure of the nanophosphor gradually changes from monoclinic to orthorhombic phase as heated from 700 to 900 °C. High resolution transmission electron microscopy, SAED and EDS were also employed to characterize the size, crystallinity and composition of the samples. Detailed spectroscopic investigations were carried out by Judd-Ofelt analysis based on UV-Visible-NIR absorption and emission spectra. The luminescence spectra suggest that phosphors with orthorhombic structure have better luminescence properties than the monoclinic structure. The phosphors showed intense green emission under near-UV excitation due to the energy transfer from the host lattice to Tb3+ ions. The CIE coordinates suggest enhanced color purity for green emission and short fluorescence decay values proposes the suitability for LED applications. These phosphors can be applied as promising candidates for blue and near-UV excited WLEDs.

  16. The structure of the linear anisotropic elastic symmetries

    Science.gov (United States)

    Cowin, S. C.; Mehrabadi, M. M.

    1992-10-01

    AN INSIGHTFUL, STRUCTURALLY appealing and potentially utilitarian formulation of the anisotropic form of the linear Hooke's law due to Lord Kelvin was independently rediscovered by R YCHLEWSKI (1984, Prikl. Mat. Mekh.48, 303) and M EHRABADI and C OWIN (1990, Q. J. Mech. appl. Math.43, 14). The eigenvectors of the three-dimensional fourth-rank anisotropic elasticity tensor, considered as a second-rank tensor in six-dimensional space, are called eigentensors when projected back into three-dimensional space. The maximum number of eigentensors for any elastic symmetry is therefore six. The concept of an eigentensor was introduced by K ELVIN (1856, Phil. Trans. R. Soc.166, 481) who called eigentensors "the principal types of stress or of strain". Kelvin determined the eigentensors for many elastic symmetries and gave a concise summary of his results in the 9th edition of the Encyclopaedia Britannica (1878). The eigentensors for a linear isotropic elastic material are familiar. They are the deviatoric second-rank tensor and a tensor proportional to the unit tensor, the spherical, hydrostatic or dilatational part of the tensor. M EHRABADI and C OWIN (1990, Q. J. Mech. appl. Math.43, 14) give explicit forms of the eigentensors for all of the linear elastic symmetries except monoclinic and triclinic symmetry. We discuss two approaches for the determination of eigentensors and illustrate these approaches by partially determining the eigentensors for monoclinic symmetry. With the nature of the eigentensors for monoclinic symmetry known, a rather complete table of the structural properties of all linear elastic symmetries can be constructed. The purpose of this communication is to give the most specifically detailed presentation of the eigenvalues and eigentensors of the Kelvin formulation to date.

  17. Structural Investigation of Methanol {6-[(2-oxidopropyl)iminomethyl] phenolato} dioxidomolybdenum(VI) by X-Ray Crystallography and DFT Calculations

    OpenAIRE

    Iran SHEIKHSHOAIE; Yousef EBRAHIMIPOUR; Mahdiyeh SHEIKHSHOAEE

    2012-01-01

    This article presents the computational calculations of a cis-dioxomolybdenum(VI) complex by using density functional theory (DFT) with a DZP basis set (double zeta polarized basis set). The Schiff base 2-((E)-(2-hydroxypropylimino)methyl)-6-methoxyphenol was treated with MoO2(acac)2 in dry methanol to produce the mononuclear complex methanol{2-methoxy-6-[(2-oxidopropyl) iminomethyl]phenolato} dioxidomolybdenum(VI), whose structure has been solved and successfully refined in the monoclinic sp...

  18. The crystal structure of samarosporin I at atomic resolution.

    Science.gov (United States)

    Gessmann, Renate; Axford, Danny; Evans, Gwyndaf; Brückner, Hans; Petratos, Kyriacos

    2012-11-01

    The atomic resolution structures of samarosporin I have been determined at 100 and 293 K. This is the first crystal structure of a natural 15-residue peptaibol. The amino acid sequence in samarosporin I is identical to emerimicin IV and stilbellin I. Samarosporin is a peptide antibiotic produced by the ascomycetous fungus Samarospora rostrup and belongs to peptaibol subfamily 2. The structures at both temperatures are very similar to each other adopting mainly a 3₁₀-helical and a minor fraction of α-helical conformation. The helices are significantly bent and packed in an antiparallel fashion in the centered monoclinic lattice leaving among them an approximately 10-Å channel extending along the crystallographic twofold axis. Only two ordered water molecules per peptide molecule were located in the channel. Comparisons have been carried out with crystal structures of subfamily 2 16-residue peptaibols antiamoebin and cephaibols. The repercussion of the structural analysis of samarosporin on membrane function is discussed.

  19. on-Seismic Surveying on Steep High Structural Zones: An Example of Hetianhe Gas Field

    Institute of Scientific and Technical Information of China (English)

    HeZhanxiang; LiuYunxiang; HeYi; LiuZebing; YangLunkai

    2003-01-01

    Mashan is a typical area, complex on the surface,steep of the formations and complicated with the structures. It is very difficult to carry out seismic surveying. The preliminary result of the seismic prospecting indicated that only monoclines exist in the area. Drilling discovered Hetianhe gas field. After integrating non-seismic (gravity, magnetic and electromagnetic) prospecting, it was revealed that there exist two rows of structural highs, which were proved by the later seismic surveying. The paper analyzed all the data in the area and recognized that the integrated prospecting to be carried out in a complicated area is effective and necessary.

  20. Crystal structure of a novel cerium indide Ce{sub 6}Pt{sub 11}In{sub 14}

    Energy Technology Data Exchange (ETDEWEB)

    Stepien-Damm, J.; Bukowski, Z.; Zaremba, V.I.; Pikul, A.P.; Kaczorowski, D

    2004-10-06

    The crystal structure of a new intermetallic compound Ce{sub 6}Pt{sub 11}In{sub 14} has been determined from single crystal X-ray data and was refined by a full-matrix least-squares method down to R{sub 1}=0.0497 for 1215 structure factors and 96 parameters. The unit cell is monoclinic, space group C2/m, Z=2 with the lattice parameters: a=22.729(5) A, b=4.3960(10) A, c=14.780(3) A and {beta}=118.35(3) deg. . It represents a new type of crystal structure of intermetallic compounds.

  1. Crystal structure of 1,1'-[imidazolidine-1,3-diylbis(methyl-ene)]bis-(naphthalen-2-ol).

    Science.gov (United States)

    Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael

    2015-03-01

    The crystal structure of the title compound, C25H24N2O2, at 173 K has monoclinic (C2/c) symmetry. The mol-ecule is located on a crystallographic twofold rotation axis with only half a mol-ecule in the asymmetric unit. The imidazolidine ring adopts a twist conformation, with a twist about the ring C-C bond. The crystal structure shows the anti-clinal disposition of the two (2-hy-droxy-naphthalen-1-yl)methyl substituents of the imidazolidine ring. The structure displays two intra-molecular O-H⋯N hydrogen bonds, each forming an S(6) ring motif.

  2. Synthesis, Characterization, Crystal Structure and Quantum Chemical Calculation of Novel Compound 1,3-Dimethyl-2-ferrocenylmethylbenzimidazolium Iodide

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jing; YANG Bing-Qin; ZHU Hai-Yan; LI Tao; WEN Zhen-Yi

    2006-01-01

    A novel benzimidazole derivative, 1,3-dimethyl-2-ferrocenylmethylbenzimidazolium iodide (1) was synthesized and characterized by elemental analysis, MS, 1H NMR and IR spectra. Its crystal structure was determined by X-ray single crystal diffraction, and the title compound belongs to monoclinic system with space group P2(1)/c.According to the crystal structure, the quantum chemistry calculation was performed by Gaussian 03 program, and full geometry optimizations of the title compound were carried out with DFT method at B3LYP/6-31G level. Its structure, stability, frontier molecular orbital components and net charge distribution were discussed.

  3. Syntheses and Structures of Lanthanide Complexes with Isonicotinate

    Institute of Scientific and Technical Information of China (English)

    ZHANG Man-Bo; ZHENG Shou-Tian; YANG Guo-Yu

    2005-01-01

    The crystal structures of two coordination polymers [Ln(IN)3(H2O)2]n (Ln = Nd 1, Gd 2; IN = isonicotinate) were determined by single-crystal X-ray diffraction and further chara- cterized by IR, elemental analysis and thermogravimetric analysis. Crystal data for 1: monoclinic, space group P21/c, a = 9.6636(5), b = 19.7532(10), c = 11.6183(6) (A), β = 112.032(1)°, V = 2055.83(18) (A)3, Z = 4, Dc = 1.766 g/cm3, F(000) = 1076, μ = 2.575 mm-1 and R = 0.0493; Crystal data for 2: monoclinic, space group C2/c, a = 20.251(2), b = 11.6199(11), c = 9.8240(9) (A), β = 115.505(3)°, V = 2086.4(3) (A)3, Z = 4, Dc = 1.781 g/cm3, F(000) = 1092, μ = 3.228 mm-1 and R = 0.0695. In the title compounds, the center atoms Ln(III) are in a distorted square antiprismatic geometry and linked by bridging isonicotinate to form an infinite chain. The intermolecular hydro- gen bonds lead to the formation of three-dimensional supramolecular structures.

  4. Structural, down- and phase selective up-conversion emission properties of mixed valent Pr doped into oxides with tetravalent cations.

    Science.gov (United States)

    Tiseanu, Carmen; Parvulescu, Vasile; Avram, Daniel; Cojocaru, Bogdan; Apostol, Nicoleta; Vela-Gonzalez, Andrea V; Sanchez-Dominguez, Margarita

    2014-03-28

    We report on structure-property relationships in Pr-doped CeO2 and ZrO2 using X-ray diffraction (XRD), Raman, UV to Vis Diffuse Reflectance (DR-UV/Vis), X-ray Photoelectron (XPS), and luminescence (PL) spectroscopies. Both 3+ and 4+ valence states of Pr are evidenced, irrespective of the host and calcination temperature, T (T = 500 and 1000 °C) with consequences on absorption, surface, vibrational and luminescence properties. Only zirconia represents a suitable host for Pr(3+) luminescence. The distinct trivalent Pr centers and their excitation mechanism are identified in relation to the tetragonal and monoclinic phases of ZrO2. A near-infrared to visible up-conversion (UPC) emission of Pr(3+) is observed upon excitation at 959 nm which occurs, most probably, via a two-photon excited state process. By using a multi-wavelength, time-gated excitation, the UPC process is established as phase selective, i.e. only Pr(3+) located in the monoclinic sites of the mixed phase, monoclinic and tetragonal ZrO2 (T = 1000 °C) contribute to the UPC emission. We believe that, besides the local symmetry, a key role in phase selective UPC is played by the presence of Pr(3+) low-lying 4f 5d levels. To the best of our knowledge, this is the first report of phase selective up-conversion emission in a lanthanide doped multi-phase host.

  5. Structure of an inverted basin from subsurface and field data: the Late Jurassic-Early Cretaceous Maestrat Basin (Iberian Chain)

    Energy Technology Data Exchange (ETDEWEB)

    Nebot, M.; Guimera, J.

    2016-07-01

    The Maestrat Basin experienced two main rifting events: Late Permian-Late Triassic and Late Jurassic-Early Cretaceous, and was inverted during the Cenozoic Alpine orogeny. During the inversion, an E-W-trending, N-verging fold-and-thrust belt developed along its northern margin, detached in the Triassic evaporites, while southwards it also involved the Variscan basement. A structural study of the transition between these two areas is presented, using 2D seismic profiles, exploration wells and field data, to characterize its evolution during the Mesozoic extension and the Cenozoic contraction. The S-dipping Maestrat basement thrust traverses the Maestrat Basin from E to W; it is the result of the Cenozoic inversion of the lower segment–within the acoustic basement–of the Mesozoic extensional fault system that generated the Salzedella sub-basin. The syn-rift Lower Cretaceous rocks filling the Salzedella sub-basin thicken progressively northwards, from 350m to 1100m. During the inversion, a wide uplifted area –40km wide in the N-S direction– developed in the hanging wall of the Maestrat basement thrust. This uplifted area is limited to the North by the E-W-trending Calders monocline, whose limb is about 13km wide in its central part, dips about 5ºN, and generates a vertical tectonic step of 800-1200m. We interpreted the Calders monocline as a fault-bend fold; therefore, a flat-ramp-flat geometry is assumed in depth for the Maestrat basement thrust. The northern synformal hinge of the Calders monocline coincides with the transition from thick-skinned to thin-skinned areas. The vast uplifted area and the low-dip of the monocline suggest a very low-dip for the basement ramp, rooted in the upper crust. The Calders monocline narrows and disappears laterally, in coincidence with the outcrop of the Maestrat basement thrust. The evaporitic Middle Muschelkalk detachment conditioned the structural style. Salt structures are also related to it; they developed during the

  6. Effects of size on mass density and its influence on mechanical and thermal properties of ZrO$_2$ nanoparticles in different structures

    Indian Academy of Sciences (India)

    BOTAN JAWDAT ABDULLAH; QING JIANG; MUSTAFA SAEED OMAR

    2016-09-01

    This study investigates the effect of size on mass density and its subsequent influence on the other physical parameters of zirconia nanoparticles in the structural forms of cubic, tetragonal and monoclinic. The general equations for these calculations are established based on the variation of lattice parameter model and surface internal atoms ratio. The mass density of nanoparticles differs from the bulk value when particle size decreases. At a diameter of 4 nm, the mass density values of zirconia nanoparticles are 3.898, 3.626 and 3.488 g $\\cdot$ cm$^{−3}$ compared to 6.25, 6.1 and 5.87 g $\\cdot$ cm$^{−3}$ for bulk cubic, tetragonal and monoclinic forms, respectively. These results indicate thatthe variation in mass density is largely due to the differences on their boundaries and the variation in lattice parameters. The calculated results agree well with the available experimental data for the monoclinic form structure ofZrO$_2$ nanoparticles. The relationship between mass density and melting temperature; and Debye temperature and cohesive energy are proposed. All these parameters have the same nanosize dependence in this regard.

  7. Pressure dependence of the structure and electronic properties of Sr3Ir2O7

    Science.gov (United States)

    Donnerer, C.; Feng, Z.; Vale, J. G.; Andreev, S. N.; Solovyev, I. V.; Hunter, E. C.; Hanfland, M.; Perry, R. S.; Rønnow, H. M.; McMahon, M. I.; Mazurenko, V. V.; McMorrow, D. F.

    2016-05-01

    We study the structural evolution of Sr3Ir2O7 as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from tetragonal to monoclinic symmetry and accompanied by a 4% volume collapse. Rietveld refinement of the high-pressure phase reveals a novel modification of the Ruddlesden-Popper structure, which adopts an altered stacking sequence of the perovskite bilayers. As the positions of the oxygen atoms could not be reliably refined from the data, we use density functional theory (local-density approximation+U +spin orbit) to optimize the crystal structure and to elucidate the electronic and magnetic properties of Sr3Ir2O7 at high pressure. In the low-pressure tetragonal phase, we find that the in-plane rotation of the IrO6 octahedra increases with pressure. The calculations further indicate that a bandwidth-driven insulator-metal transition occurs at ˜20 GPa, along with a quenching of the magnetic moment. In the high-pressure monoclinic phase, structural optimization resulted in complex tilting and rotation of the oxygen octahedra and strongly overlapping t2 g and eg bands. The t2 g bandwidth renders both the spin-orbit coupling and electronic correlations ineffectual in opening an electronic gap, resulting in a robust metallic state for the high-pressure phase of Sr3Ir2O7 .

  8. Structure refinement of astrophyllite

    Institute of Scientific and Technical Information of China (English)

    MA; Zhesheng

    2001-01-01

    [1]Abdel-Fattah M. Abdel-Rahman., Mineral chemistry and paragenesis of astrophyllite from Egypt, Mineralogical Magazine, 1992, 56: 17-26.[2]Liu Yan, Ma Zhesheng, Han Xiuling et al, Astrophyllite from the Namjabarwa Area, Eastern Tibet, Acta Petrologica et Mineralogica, 1997,16(4): 338-340.[3]Peng Zhizhong, Ma Zhesheng, The crystal structure of astrophyllite (in Russian), Scientia Sinica, 1963, 12(2): 272-276.[4]Pen Zhizhong, Ma Zhesheng, The crystal structure of Tricinic Mangano-astrophyllite (in Russian), Scientia Sinica (Scien-ce in China), 1964, 13(7): 1180-1183.[5]Shi Nicheng, Ma Zhesheng, Li Guowu et al., Stucyure Refinement of Monoclinic astrophyllite, Acta Crystallographica, Section B, 1998, B54: 109-114.[6]Woodrow, P. J., The Crystal structure of astrophyllite, Acta Crystallographica, 1967, 22: 673-678.[7]СеменовЕ. И., Куплетскит-Новый Минерал Группы Астрофиллита, ДАН, 1956, 108(5), 933-936.[8]Nickel, E. H., Rowland, J. E., Charette, D. J., Niobophyllite the niobium analogue of astrophyllite: A new mineral from Sead Laxe Labrador, Canad. Mine., 1964, 8(1): 40.[9]X-Ray Laboratory of Hubei Geologic College, The crystal chemistry of astrophyllite group minerals (in Chinese), Scientia Geologica Sinica, 1974, (1): 18-30.[10]Sheldrick, G. M., Program for the solution of crystal structures, SHELX86, University of G?ttingen, 1985, Germany.[11]Sheldrick, G. M., Program for the refinement of crystal structures, SHELXL93, University of G?ttingen, 1993, Germany.[12]Liebau, F., Structural Chemistry of Silicates Structure, Bonding, and Classification, Heidelberg: Springer-Verlag QD181, S6L614, 1985.[13]Ferraris, G., Ivaldi, G., Khomyakov, A. P. et al., Nafertisite, a layer titanosilicate member of a polysomatic series including mica, Eur. J. Mineral.,1996, 8: 241-249.[14]Ferraris, G., Polysomatism as a tool for correlating properties and structure, in EMU Notes in

  9. Pressure-induced structural transformation of CaC2

    Science.gov (United States)

    Wang, Lu; Huang, Xiaoli; Li, Da; Huang, Yanping; Bao, Kuo; Li, Fangfei; Wu, Gang; Liu, Bingbing; Cui, Tian

    2016-05-01

    The high pressure structural changes of calcium carbide CaC2 have been investigated with Raman spectroscopy and synchrotron X-ray diffraction (XRD) techniques in a diamond anvil cell at room temperature. At ambient conditions, two forms of CaC2 co-exist. Above 4.9 GPa, monoclinic CaC2-ii diminished indicating the structural phase transition from CaC2-ii to CaC2-i. At about 7.0 GPa, both XRD patterns and Raman spectra confirmed that CaC2-i transforms into a metallic Cmcm structure which contains polymeric carbon chains. Along with the phase transition, the isolated C2 dumbbells are polymerized into zigzag chains resulting in a large volume collapse with 22.4%. Above 30.0 GPa, the XRD patterns of CaC2 become featureless and remain featureless upon decompression, suggesting an irreversible amorphization of CaC2.

  10. Structure and luminescence properties of SrAl{sub 2}O{sub 4}:Eu{sup 2+}, Dy{sup 3+} by Ba{sup 2+} and Ca{sup 2+} co-doping

    Energy Technology Data Exchange (ETDEWEB)

    Xie Wei [Research Center of Chemistry and Materials Science, Development Center for New Materials Engineering and Technology in Universities of Guangdong, Zhanjiang Normal University, Zhanjiang 524048 (China); School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006 (China); School of Physics Science and Technology, Zhanjiang Normal University, Zhanjiang 524048 (China); Quan Jun [Research Center of Chemistry and Materials Science, Development Center for New Materials Engineering and Technology in Universities of Guangdong, Zhanjiang Normal University, Zhanjiang 524048 (China); School of Physics Science and Technology, Zhanjiang Normal University, Zhanjiang 524048 (China); Wu Haoyi [School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006 (China); Shao Lexi, E-mail: carlxw@163.com [Research Center of Chemistry and Materials Science, Development Center for New Materials Engineering and Technology in Universities of Guangdong, Zhanjiang Normal University, Zhanjiang 524048 (China) and School of Physics Science and Technology, Zhanjiang Normal University, Zhanjiang 524048 (China); Zou Changwei; Zhang Jun [Research Center of Chemistry and Materials Science, Development Center for New Materials Engineering and Technology in Universities of Guangdong, Zhanjiang Normal University, Zhanjiang 524048 (China); School of Physics Science and Technology, Zhanjiang Normal University, Zhanjiang 524048 (China); Shi Xiaoyu [Research Center of Chemistry and Materials Science, Development Center for New Materials Engineering and Technology in Universities of Guangdong, Zhanjiang Normal University, Zhanjiang 524048 (China); Wang Yinhai [School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006 (China)

    2012-02-15

    Highlights: Black-Right-Pointing-Pointer Sr{sub x}Ca{sub (1-x)/2}Ba{sub (1-x)/2}Al{sub 2}O{sub 4}:Eu{sup 2+},Dy{sup 3+} phosphors were prepared. Black-Right-Pointing-Pointer The high temperature phase of SrAl{sub 2}O{sub 4} was obtained at room temperature. Black-Right-Pointing-Pointer The emit colour of phosphors can be adjusting by the radio of x. Black-Right-Pointing-Pointer The monoclinic structure provide better lattice sites to generate trap level. - Abstract: The long afterglow phosphors with Ca and Ba co-doped equally in Sr{sub x}Ca{sub (1-x)/2}Ba{sub (1-x)/2}Al{sub 2}O{sub 4}:Eu{sup 2+},Dy{sup 3+} (x = 1.0, 0.8, 0.6, 0.4, 0.2, 0) were synthesized using high temperature solid-state reaction method. X-ray powder diffraction (XRD) patterns show that the crystal phase structure of SrAl{sub 2}O{sub 4} changes from monoclinic to hexagonal with the decrease of x from 1 to 0.6, and hexagonal BaAl{sub 2}O{sub 4} and monoclinic CaAl{sub 2}O{sub 4} coexist when x is 0.2. Nevertheless, when x is reduced to 0, the main phase of sample changes to BaAl{sub 2}O{sub 4}. A blue shift is observed in the emission spectra due to the change in nature of the Eu{sup 2+} surroundings when x changes from 0.6 to 0. The results given by scanning electronic microscope (SEM) show that phosphors with different structures have similar irregular morphology. The decay characteristics reflect that the phosphors with different structures have different afterglow time. Samples with monoclinic structure have longer afterglow time than samples with hexagonal structure. The measurement of thermoluminescence reveals that the monoclinic structure of the phosphors provides better sites than that of the hexagonal structure for Dy{sup 3+}ions to generate suitable trap level.

  11. Structure of Cholesterol in Lipid Rafts

    Science.gov (United States)

    Toppozini, Laura; Meinhardt, Sebastian; Armstrong, Clare L.; Yamani, Zahra; Kučerka, Norbert; Schmid, Friederike; Rheinstädter, Maikel C.

    2014-11-01

    Rafts, or functional domains, are transient nano-or mesoscopic structures in the plasma membrane and are thought to be essential for many cellular processes such as signal transduction, adhesion, trafficking, and lipid or protein sorting. Observations of these membrane heterogeneities have proven challenging, as they are thought to be both small and short lived. With a combination of coarse-grained molecular dynamics simulations and neutron diffraction using deuterium labeled cholesterol molecules, we observe raftlike structures and determine the ordering of the cholesterol molecules in binary cholesterol-containing lipid membranes. From coarse-grained computer simulations, heterogenous membranes structures were observed and characterized as small, ordered domains. Neutron diffraction was used to study the lateral structure of the cholesterol molecules. We find pairs of strongly bound cholesterol molecules in the liquid-disordered phase, in accordance with the umbrella model. Bragg peaks corresponding to ordering of the cholesterol molecules in the raftlike structures were observed and indexed by two different structures: a monoclinic structure of ordered cholesterol pairs of alternating direction in equilibrium with cholesterol plaques, i.e., triclinic cholesterol bilayers.

  12. Crystal structure of benzene-1,3,5-tri-carb-oxy-lic acid-4-pyridone (1/3).

    Science.gov (United States)

    Staun, Selena L; Oliver, Allen G

    2015-11-01

    Slow co-crystallization of a solution of benzene-1,3,5-tri-carb-oxy-lic acid with a large excess of 4-hy-droxy-pyridine produces an inter-penetrating, three-dimensional, hydrogen-bonded framework consisting of three 4-pyridone and one benzene-1,3,5-tri-carb-oxy-lic acid mol-ecules, C9H6O6·3C5H5NO. This structure represents an ortho-rhom-bic polymorph of the previously reported C-centered, monoclinic structure [Campos-Gaxiola et al. (2014 ▸). Acta Cryst. E70, o453-o454].

  13. Single crystal structure of a mixed-chain triacylglycerol: 1,2-dipalmitoyl-3-acetyl-sn-glycerol.

    OpenAIRE

    1992-01-01

    The mixed chain triacylglycerol 1,2-dipalmitoyl-3-acetyl-sn-glycerol was synthesized and its crystal structure was determined to a final reliability factor (R) of 0.11. Two molecules are present in the monoclinic unit cell: space group P2(1); a = 5.375(1), b = 8.286(2), c = 42.96(1) A; beta = 93.30(2) degrees, V = 1910 A3, rho = 1.065 g/cm3, and mu = 5.7 cm-1. The structure is a trilayer: a bilayer of palmitate chains packed in the beta mode (T parallel) and an interdigitated monolayer of ace...

  14. Synthesis and crystal structure studies of ethyl 5-methyl-1, 3-diphenyl-1H-pyrazole-4-carboxylate

    Science.gov (United States)

    Chandra, Srikantamurthy, N.; Babu, E. A. Jithesh; Umesha, K. B.; Mahendra, M.

    2014-04-01

    The title compound, C19H18N2O2, was investigated by single crystal X-ray diffraction method. It crystallizes in monoclinic class under the space group P21/c with cell parameters a= 8.4593(4) Å, b=15.6284(6) Å, c=12.4579(5) Å, α=90°, β=98.241(3)°, γ=90° and Z=2. The ethoxycarbonyl group is slightly twisted from the pyrazole ring, and adopts syn-periplanar conformation. The crystal structure is stabilized by intermolecular C-H….O hydrogen bonds, which help in stabilizing the crystal structure.

  15. Effects of molecular structure parameters on ring-openingreaction of benzoxazines

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A colorless monoclinic crystal of dichloro-benzoxazine was obtained and examined bysingle crystal X-ray diffraction analysis. At the same time, molecular modeling analysis of ninebenzoxazine compounds with different substituting groups was performed. Both single crystalX-ray diffraction analysis and molecular modeling analysis provide a detailed picture of molecularstructure on molecular level and show good consistence with each other. On the basis of structuralanalysis, the effects of molecular structure parameters on ring-opening polymerization of ben-zoxazines have been explored.

  16. Structural and spectroscopic studies of Ba2Y1-δUO6+x

    Science.gov (United States)

    Reynolds, Emily; Kennedy, Brendan J.; Avdeev, Maxim; Thorogood, Gordon J.; Zhang, Zhaoming; Brand, Helen E. A.

    2016-11-01

    A combination of S-XRD and NPD demonstrate the structure of Ba2Y0.879UO6+x to be monoclinic in space group I2/m. That the U is hexavalent is evident from the U L2-edge XANES measurements. This appears to be a rare example of a double perovskite containing vacancies at the octahedral B-sites and interstitial oxygen defects, which combine to stabilise hexavalent U and appears to be a consequence of the preparation of the sample in air. The Y vacancies, coupled with anion disorder, results in a distortion of the BO6 octahedra.

  17. Structural, magnetic and transport properties of CoZn/Cu electrodeposited multilayers

    Energy Technology Data Exchange (ETDEWEB)

    El Bahraoui, T.; Errahmani, H.; Berrada, A. E-mail: alamal29@hotmail.com; Dinia, A.; Schmerber, G.; Cherkaoui El Moursli, F.; Hajji, F.; Lassri, H

    2004-05-01

    We present experimental results of (Co{sub 9.7}Zn{sub 90.3}/Cu){sub 20} multilayers grown from electrochemical dual bath. X-ray diffraction patterns have shown that the CoZn structural lattice parameters are close to those of the monoclinic CoZn{sub 13} compound. The magnetic properties at room temperature reveal both superparamagnetic and ferromagnetic features. The magnetoresistance behaviour exhibits a broad, rounded maximum around H=0 and does not present any saturation.

  18. Studies on synthesis, growth, structural, optical properties of organic 8-hydroxyquinolinium succinate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Thirumurugan, R., E-mail: singlecrystalxrd@gmail.com; Anitha, K., E-mail: singlecrystalxrd@gmail.com [School of Physics, Madurai Kamaraj University, Madurai-625021 (India)

    2014-04-24

    8-hydroxyquinolinium succinate (8HQSU), an organic material has been synthesized and single crystals were grown by employing the technique of slow evaporation. The structure of the grown crystal was elucidated by using single crystal X-ray diffraction analysis. 8HQSU crystal belongs to the monoclinic crystallographic system with non-centro symmetric space group of P2{sub 1}. FT-IR spectral investigation has been carried out to identify the various functional groups present in the grown crystal. UV–vis spectral studies reveal that 8HQSU crystals are transparent in the entire visible region and the cut-off wavelength has been found to be 220nm.

  19. Growth, Structural and Microhardness Studies on New Semiorganic Single Crystals of Calcium Para Nitrophenolate Dihydrate

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Good quality crystals of calcium p-nitrophenolate (NPCa) were grown from saturated solution by slow evaporation method. The crystal structure analysis and the molecular arrangement of these crystals were determined using X-ray diffraction (XRD). From single crystal XRD studies, NPCa is found to be crystallized in the monoclinic system with a space group P21/n. The functional groups of the material were confirmed qualitatively by FTIR (Fourier transform infrared spectroscopy) spectral analysis. Optical absorption studies reveal the absorption region and microhardness studies were carried out to confirm the mechanical behaviour of the crystals.

  20. Growth and structure of a new photonic crystal: Chlorine substituted chalcone

    Science.gov (United States)

    Sarveshwara, H. P.; Raghavendra, S.; A, Jayarama; Menezes, Anthoni Praveen; Dharmaprakash, S. M.

    2015-06-01

    A new organic photonic material 3-(2, 4-dichlorophenyl)-1-(2,5-dimethylthiophen-3-yl)propan-1-one(DMTP) has been synthesized and crystallised in acetone solution. The functional groups present in the new material were identified by FTIR spectroscopy. The material is optically transparent in the wavelength range of 400-1100 nm. The crystal structure of DMTP was determined by single crystal X-ray diffraction. The title compound crystallizes in monoclinic system with a centrosymmetric space group P21/c. The Z-scan study revealed that the optical limiting property exhibited by the DMTP molecule is based on the reverse saturable absorption phenomena.

  1. Synthesis and crystal structure determination of Br2SeIBr polyhalogen–chalcogen

    Indian Academy of Sciences (India)

    A A Alemi; E Solaimani

    2004-06-01

    In this paper polyhalogen–chalcogen Br2SeIBr was synthesized and the crystal structure was determined by single crystal X-ray diffraction method. This compound was prepared in the temperature range 150–50°C which was brownish-red in colour and crystallized in monoclinic crystal system and space group 21/c with four molecules per unit cell. Lattice parameters were: = 6.3711(1), = 6.7522(2), = 16.8850(5) Å, = = 90°, = 95·96°, = 722·45 Å3.

  2. Structure of barium perrhenate tetrahydrate

    Energy Technology Data Exchange (ETDEWEB)

    Macicek, J.; Todorov, T. (Inst. of Applied Mineralogy, Bulgarian Academy of Sciences, Sofia (Bulgaria))

    1992-04-15

    Ba(ReO{sub 4}){sub 2}.4H{sub 2}O, M{sub r}=709.80, monoclinic, P2{sub 1}/n, a=7.376(2), b=12.452(2), c=12.173(1) A, {beta}=90.04(1)deg. The metrically pseudo-orthorhombic structure has the approximate space group symmetry Pmmb (No. 62). Ba cations constitute a distorted hexagonal close-packed motif with 12 Ba-Ba distances ranging from 7.115 to 7.601 A. Along with Re atoms they are disposed on the pseudo-mirror plane (d{sub 200}=3.688 A). The coordination polyhedron of Ba is a distorted tetradecahedron with Ba-O distances with 2.831(7)-2.953(7) A. Two non-equivalent ReO{sub 4} tetrahedra have irregular geometry, Re-O 1.709(8)-1.743(8) A for Re(1), 1.709(8)-1.729(9) A for Re(2). The structure may be looked upon as composed of buckled {sub {infinity}}{sup 2}(Ba(ReO{sub 4}){sub 2}) layers coinciding with the (002) plane (d{sub 002}=6.087 A). The layers are interlinked by a Ba-O bond and an extensive system of hydrogen bonds with the participation of water molecules. (orig./GSCH).

  3. Investigation into the effect on structure of oxoanion doping in Na2M(SO4)2·2H2O

    Science.gov (United States)

    Driscoll, L. L.; Kendrick, E.; Wright, A. J.; Slater, P. R.

    2016-10-01

    In this paper an investigation into the effect of transition metal ion and selenate/fluorophosphate doping on the structures of Na2M(SO4)2·2H2O (M=transition metal) materials is reported. In agreement with previous reports, the monoclinic (Kröhnkite) structure is adopted for M=Mn, Fe, Co, Cu, while for the smallest first row divalent transition metal ion, M=Ni, the triclinic (Fairfieldite structure) is adopted. On selenate doping there is a changeover in structure from monoclinic to triclinic for M=Fe, Co, Cu, with the larger Fe2+ system requiring the highest level of selenate to complete the changeover. Thus the results suggest that the relative stability of the two structure types is influenced by the relative size of the transition metal: oxoanion group, with the triclinic structure favoured for small transition metals/large oxoanions. The successful synthesis of fluorophosphate doped samples, Na2M(SO4)2-x(PO3F)x·2H2O was also obtained for M=Fe, Co, Cu, with the results showing a changeover in structure from monoclinic to triclinic for M=Co, Cu for very low levels (x=0.1) of fluorophosphate. In the case of M=Fe, the successful synthesis of fluorophosphates samples was achieved for x≤0.3, although no change in cell symmetry was observed. Rather in this particular case, the X-ray diffraction patterns showed evidence for selective peak broadening, attributed to local disorder as a result of the fluorophosphate group disrupting the H-bonding network. Overall the work highlights how isovalent doping can be exploited to alter the structures of Na2M(SO4)2·2H2O systems.

  4. Structure of Electrochemically Lithiated Li0.33MnO2

    Institute of Scientific and Technical Information of China (English)

    CHEN Hong; WEI Ying-jin; WANG Chun-zhong; CHEN Gang

    2011-01-01

    Li0.33MnO2 cathode material was synthesized by solid state reaction which showed a monoclinic structure.In situ synchrotron diffraction showed a reversible structural transition of Li0.33MnO2 during Li+ insertion/extraction.However,it is difficult to determine the crystal structure of lithiated Li0.33+xMnO2 based on their poorly resolved diffraction patterns.This difficulty was successfully resolved by X-ray absorption spectroscopy(XAS) and Raman scattering which are sensitive to the short-range ordering of material lattice.Extended X-ray absorption fine structure shows the co-existence of corner- and edge-shared[MnO6]in Li0.33MnO2,whereas only edge-shared[MnO6]in lithiated Li0.96MnO2.Significantly,the differences between the Raman spectra of Li0.33MnO2 and Li0.96MnO2 indicate the phase transition of the material with Li+ intercalation.This work shows that Li0.33MnO2 transforms to monoclinic LiMnO2 with Li+ intercalation.This phase transformation was suggested to evolve from the migration of Mn ions.

  5. Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenylethan-1-aminium chloride 2-ammonio-3-(3,4-dihydroxyphenylpropanoate: a new polymorph of l-dopa HCl and isotypic with its bromide counterpart

    Directory of Open Access Journals (Sweden)

    Perumal Kathiravan

    2016-11-01

    Full Text Available The title molecular salt, C9H12NO4+·Cl−·C9H11NO4, is isotypic with that of the bromide counterpart [Kathiravan et al. (2016. Acta Cryst. E72, 1544–1548]. The title salt is a second monoclinic polymorph of the l-dopa HCl structure reported earlier in the monoclinic space group P21 [Jandacek & Earle (1971. Acta Cryst. B27, 841–845; Mostad & Rømming (1974. Acta Chemica Scand. B28, 1161–1168]. In the title compound, monoclinic space group I2, one of the dopa molecules has a positive charge with a protonated α-amino group and the α-carboxylic acid group uncharged, while the second dopa molecule has a neutral charge, the α-amino group is protonated and the α-carboxylic acid is deprotonated. In the previously reported form, a single dopa molecule is observed in which the α-amino group is protonated and the α-carboxylic acid group is uncharged. The invariant and variations of various types of intermolecular interactions present in these two forms of dopa HCl structures are discussed with the aid of two-dimensional fingerprint plots.

  6. S-SAD phasing of monoclinic histidine kinase from Brucella abortus combining data from multiple crystals and orientations: an example of data-collection strategy and a posteriori analysis of different data combinations.

    Science.gov (United States)

    Klinke, Sebastián; Foos, Nicolas; Rinaldi, Jimena J; Paris, Gastón; Goldbaum, Fernando A; Legrand, Pierre; Guimarães, Beatriz G; Thompson, Andrew

    2015-07-01

    The histidine kinase (HK) domain belonging to the light-oxygen-voltage histidine kinase (LOV-HK) from Brucella abortus is a member of the HWE family, for which no structural information is available, and has low sequence identity (20%) to the closest HK present in the PDB. The `off-edge' S-SAD method in macromolecular X-ray crystallography was used to solve the structure of the HK domain from LOV-HK at low resolution from crystals in a low-symmetry space group (P21) and with four copies in the asymmetric unit (∼108 kDa). Data were collected both from multiple crystals (diffraction limit varying from 2.90 to 3.25 Å) and from multiple orientations of the same crystal, using the κ-geometry goniostat on SOLEIL beamline PROXIMA 1, to obtain `true redundancy'. Data from three different crystals were combined for structure determination. An optimized HK construct bearing a shorter cloning artifact yielded crystals that diffracted X-rays to 2.51 Å resolution and that were used for final refinement of the model. Moreover, a thorough a posteriori analysis using several different combinations of data sets allowed us to investigate the impact of the data-collection strategy on the success of the structure determination.

  7. Structure of ordered coaxial and scroll nanotubes: general approach.

    Science.gov (United States)

    Khalitov, Zufar; Khadiev, Azat; Valeeva, Diana; Pashin, Dmitry

    2016-01-01

    The explicit formulas for atomic coordinates of multiwalled coaxial and cylindrical scroll nanotubes with ordered structure are developed on the basis of a common oblique lattice. According to this approach, a nanotube is formed by transfer of its bulk analogue structure onto a cylindrical surface (with a circular or spiral cross section) and the chirality indexes of the tube are expressed in the number of unit cells. The monoclinic polytypic modifications of ordered coaxial and scroll nanotubes are also discussed and geometrical conditions of their formation are analysed. It is shown that tube radii of ordered multiwalled coaxial nanotubes are multiples of the layer thickness, and the initial turn radius of the orthogonal scroll nanotube is a multiple of the same parameter or its half.

  8. Synthesis and structure of perovskite ScMnO3.

    Science.gov (United States)

    Chen, Haiyan; Yu, Tian; Gao, Peng; Bai, Jianming; Tao, Jing; Tyson, Trevor A; Wang, Liping; Lalancette, Roger

    2013-08-19

    The rare-earth manganites RMnO3 (R = rare earth) are a class of important multiferroics with stable hexagonal structures for small R ion radius (Sc, Lu, Yb, ...). Metastable perovskite phases of these systems possess intriguing electronically driven electrical polarization, but the synthesis of the perovskite phase for the end member ScMnO3 system has proven to be elusive. We report the structure of a new monoclinic P2(1)/n perovskite phase of ScMnO3 synthesized from the hexagonal phase under high-pressure and high-temperature conditions. This extends the small ion region for so-called E-phase electronically driven ferroelectric manganese perovsites.

  9. Synthesis and Crystal Structure of the First Hybrid Manganese Phosphate with 1-D Framework of Dinuclear Structure

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    A novel hybrid manganese phosphate, [(bipy)Mn(H2PO4)2] (bipy = 2,2'-bipyridine) 1, was synthesized, and its structure is characteristic of 1-D framework involving a dinuclear structure made up of edge-sharing Mn(II) octahedra. 1 crystallizes in the monoclinic system, space group C2/c with a = 12.230(2), b = 17.800(4), c = 13.530(3)(A), β = 105.00(3)o, V = 2845.0(10)(A)3, Z = 8. Dc = 1.892 g/cm3, F(000) = 1640, Mr = 405.10, μ(MoKα) = 1.198 mm-1, R = 0.0306 and wR = 0.0657 for 2093 observed reflections (I > 2σ(I)).

  10. Molecular structure of two gastrokinetic compounds, cisapride and R53757: comparison with dopaminergic D 2 antagonists

    Science.gov (United States)

    Collin, S.; Vercauteren, D. P.; Evrard, G.; Durant, F.; Tollenaere, J. P.; Moereels, H.

    1989-12-01

    The crystal structures of the title compounds have been solved by direct methods from single crystal X-ray diffraction. Cisapride: monoclinic, space group P2 1/ n with a=34.210(4), b=7.642(2), c=9.435(1) Å, β=90.93(1)°, Z=4, final R factor=0.044 for 1178 observed reflections. R53757: monoclinic, space group P2 1/ n with a=28.896(3), b=8.054(2), c=10.957(2) Å, β=91.79(1)°, Z=4, final R factor=0.032 for 933 observed reflections. Cisapride, a non-dopamine blocking gastrokinetic, and its closely related analog, R53757, are compared to two very potent D 2 antagonists, tropapride and R48788. The analysis of the X-ray determined structures completed by theoretical conformational studies suggests that the structural requirements for all compounds studied seem to be very similar. As shown by PCILO calculations, the presence of a methoxy group on the cisapride piperidine ring does not prevent an optimal orientation of the three putative pharmacophoric elements described for the D 2 receptor. Only the nature of the nitrogen lateral chain differs between the D 2 antagonists and cisapride.

  11. Structure of intermediate phase II of LiNH2 under high pressure.

    Science.gov (United States)

    Yamawaki, Hiroshi; Fujihisa, Hiroshi; Gotoh, Yoshito; Nakano, Satoshi

    2014-08-21

    A new intermediate phase (phase II) was found between phases I and III in LiNH2 in the pressure range of 10 to 13 GPa through the analysis of infrared and powder X-ray diffraction measurements to 25 GPa at room temperature. This result agreed with the prediction of a stable phase between phases I and III through theoretical calculations. Powder X-ray diffraction measurement and DFT calculation showed that this phase has a monoclinic structure with space group C2/c (Z = 8), which is the same structure as that of a slightly tilted crystal lattice of the Fddd structural model. The enthalpy of the C2/c structure was also found to be almost the same as that of the Fddd structure.

  12. Structural modeling of sandwich structures with lightweight cellular cores

    Science.gov (United States)

    Liu, T.; Deng, Z. C.; Lu, T. J.

    2007-10-01

    An effective single layered finite element (FE) computational model is proposed to predict the structural behavior of lightweight sandwich panels having two dimensional (2D) prismatic or three dimensional (3D) truss cores. Three different types of cellular core topology are considered: pyramidal truss core (3D), Kagome truss core (3D) and corrugated core (2D), representing three kinds of material anisotropy: orthotropic, monoclinic and general anisotropic. A homogenization technique is developed to obtain the homogenized macroscopic stiffness properties of the cellular core. In comparison with the results obtained by using detailed FE model, the single layered computational model can give acceptable predictions for both the static and dynamic behaviors of orthotropic truss core sandwich panels. However, for non-orthotropic 3D truss cores, the predictions are not so well. For both static and dynamic behaviors of a 2D corrugated core sandwich panel, the predictions derived by the single layered computational model is generally acceptable when the size of the unit cell varies within a certain range, with the predictions for moderately strong or strong corrugated cores more accurate than those for weak cores.

  13. Structural modeling of sandwich structures with lightweight cellular cores

    Institute of Scientific and Technical Information of China (English)

    T. Liu; Z. C. Deng; T. J. Lu

    2007-01-01

    An effective single layered finite element (FE) computational model is proposed to predict the structural behavior of lightweight sandwich panels having two dimensional (2D) prismatic or three dimensional (3D) truss cores.Three different types of cellular core topology are considered: pyramidal truss core (3D), Kagome truss core (3D) and corrugated core (2D), representing three kinds of material anisotropy: orthotropic, monoclinic and general anisotropic. A homogenization technique is developed to obtain the homogenized macroscopic stiffness properties of the cellular core. In comparison with the results obtained by using detailed FE model, the single layered computational model cangive acceptable predictions for both the static and dynamic behaviors of orthotropic truss core sandwich panels. However, for non-orthotropic 3D truss cores, the predictions are not so well. For both static and dynamic behaviors of a 2D corrugated core sandwich panel, the predictions derived by the single layered computational model is generally acceptable when the size of the unit cell varies within a certain range, with the predictions for moderately strong or strong corrugated cores more accurate than those for weak cores.

  14. Variable-temperature 13C solid-state NMR study of the molecular structure of honeybee wax and silk.

    Science.gov (United States)

    Kameda, Tsunenori; Tamada, Yasushi

    2009-01-01

    To elucidate the native-state crystal structure of beeswax from the Japanese bee, Apis cerana japonica, we determined the relationship between temperature and the 13C solid-state nuclear magnetic resonance (NMR) chemical shift of methylene carbon of beeswax, with comparison to n-alkanes and polyethylene in the orthorhombic, monoclinic, or triclinic crystal form. Variable-temperature 13C solid-state NMR observations of n-alkanes and polyethylene revealed that the chemical shifts of methylene carbon in the orthorhombic crystal form increased linearly with increasing temperature, that of the triclinic form decreased, and that of the monoclinic form was unaltered. These relations were compared with results of variable-temperature 13C solid-state NMR observation of beeswax. Results clarified that the two crystal forms comprising the beeswax in the native state are orthorhombic and monoclinic. The variable-temperature 13C solid-state NMR observations were also applied to interpret the differential scanning calorimetry (DSC) curve of beeswax. They were used to clarify the structural changes of beeswax for widely various temperatures. For beeswax secreted by the Japanese bee, the transition from the orthorhombic form to the rotator phase occurred at 36 degrees C, that is from the crystalline to the intermediate state at 45 degrees C. Moreover, the variable-temperature 13C solid-state NMR spectrum of honeybee silk in the native state was observed. Results demonstrated that the secondary structures of honeybee silk proteins in the native state comprised coexisting alpha-helix and beta-sheet conformations and that the amount of alpha-helices was greater. The alpha-helix content of honeybee silk was compared with that of hornet silk produced by Vespa larvae.

  15. Structural Investigation of Methanol {6-[(2-oxidopropyliminomethyl] phenolato} dioxidomolybdenum(VI by X-Ray Crystallography and DFT Calculations

    Directory of Open Access Journals (Sweden)

    Iran SHEIKHSHOAIE

    2012-09-01

    Full Text Available This article presents the computational calculations of a cis-dioxomolybdenum(VI complex by using density functional theory (DFT with a DZP basis set (double zeta polarized basis set. The Schiff base 2-((E-(2-hydroxypropyliminomethyl-6-methoxyphenol was treated with MoO2(acac2 in dry methanol to produce the mononuclear complex methanol{2-methoxy-6-[(2-oxidopropyl iminomethyl]phenolato} dioxidomolybdenum(VI, whose structure has been solved and successfully refined in the monoclinic space group P21/c, with a = 6.755 Å, b = 15.835 Å, c = 13.119 Å, V = 1388.79 Å3, and Z = 4.

  16. Syntheses and Structures of Alkali Metal Rare Earth Polyphosphates CsLn(PO3)4 (Ln = La, Ce)

    Institute of Scientific and Technical Information of China (English)

    ZHU Jing; CHENG Wen-Dan; ZHANG Hao; WU Dong-Sheng; ZHAO Dan

    2008-01-01

    Alkali metal-rare earth polyphosphates, CsLn(PO3)4 (Ln = La, Ce), were synthesized by the high temperature solution reaction and studied by single-crystal X-ray diffraction technique. They crystallize in the monoclinic space group P21 (Z = 2) and feature infinite PO4 spiral chains linked with neighboring CsO10 and LnO8 polyhedra. In addition, theoretically calculated energy band structure and density of states (DOS) by the density functional theory(DFT) predict that the solid-state compound CsLa(PO3)4 possesses insulative character.

  17. Novel amide-type ligand bearing bis-pyridine cores: Synthesis, spectral characterizations and X-ray structure analyses

    Science.gov (United States)

    Ke, Shaoyong

    2016-08-01

    The novel salicylamide-type ligand containing bis-pyridine moieties, i.e. 2-((6-chloropyridin-3-yl)methoxy)-N-(2-((6-chloropyridin-3-yl)methylthio)phenyl)benzamide, which has been successfully synthesized and characterized by typical spectroscopic techniques mainly including IR, 1H NMR and ESI-MS. The structure of target compound was further determined by single crystal X-ray diffraction method and which crystallized in the monoclinic system with space group P2(1)/c.

  18. Local structure around Fe ions on multiferroic Pb(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} ceramics probed by x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mesquita, A.; Fraygola, B. M.; Eiras, J. A. [Grupo de Ceramicas Ferroeletricas, Departamento de Fisica, Universidade Federal de Sao Carlos, Sao Carlos, SP (Brazil); Mastelaro, V. R. [Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo, Sao Carlos, SP (Brazil)

    2012-04-23

    Local structure around Fe ions on Pb(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} ceramics was probed by x-ray absorption spectroscopy in order to settle the controversies about its structure. It is observed that the shell structure around Fe atoms exhibits a monoclinic local symmetry at 130 and 230 K, tetragonal local symmetry at room temperature, and cubic local symmetry at 410 K. Independently of the coordination, temperature, or symmetry, Fe-O mean bond-length does not vary significantly.

  19. Sr3(Al3+xSi13−x(N21−xO2+x:Eu2+(x ∼ 0: a monoclinic modification of Sr-sialon

    Directory of Open Access Journals (Sweden)

    Nobuo Ishizawa

    2010-02-01

    Full Text Available The structure of the title compound, Sr-bearing oxonitridoaluminosilicate (Sr-sialon, contains two types of channels running along the a axis, with the three unique Sr atoms (coordinatioon number seven residing in the larger one. The channels cross a three-dimensional Si–Al–O–N network, in which the Si and Al atoms are in a tetrahedral coordination with N and O atoms. The chemical composition of the crystal is close to Sr3Al3Si13N21O2 (tristrontium trialuminium tridecasilicon henicosanitride dioxide, which can be expressed as a mixture of SrSiN2, Si3N4, AlN, and SiO2 components in the molar ratio 3:3:3:1. The crystal studied was metrically orthorhombic, consisting of four twin components related by metric merohedry.

  20. Crystal and molecular structures of alkali oxalates: first proof of a staggered oxalate anion in the solid state.

    Science.gov (United States)

    Dinnebier, Robert E; Vensky, Sascha; Panthöfer, Martin; Jansen, Martin

    2003-03-10

    The molecular and crystal structures of solvent-free potassium, rubidium, and cesium oxalates have been determined ab initio from high-resolution synchrotron and X-ray laboratory powder patterns. In the case of potassium oxalate K(2)C(2)O(4) (a = 10.91176(7) A, b = 6.11592(4) A, c = 3.44003(2) A, orthorhombic, Pbam, Z = 2), the oxalate anion is planar, whereas in cesium oxalate Cs(2)C(2)O(4) (a = 6.62146(5) A, b = 11.00379(9) A, c = 8.61253(7) A, beta = 97.1388(4) degrees, monoclinic, P2(1)/c, Z = 4) it exhibits a staggered conformation. For rubidium oxalate at room temperature, two polymorphs exist, one (beta-Rb(2)C(2)O(4)) isotypic to potassium oxalate (a = 11.28797(7) A, b = 6.29475(4) A, c = 3.62210(2) A, orthorhombic, Pbam, Z = 2) and the other (alpha-Rb(2)C(2)O(4)) isotypic to cesium oxalate (a = 6.3276(1) A, b = 10.4548(2) A, c = 8.2174(2) A, beta = 98.016(1) degrees, monoclinic, P2(1)/c, Z = 4). The potassium oxalate structure can be deduced from the AlB(2) type, and the cesium oxalate structure from the Hg(99)As type, respectively. The relation between the two types of crystal structures and the reason for the different conformations of the oxalate anion are discussed.

  1. The crystalline structure of copper phthalocyanine films on ZnO(1100).

    Science.gov (United States)

    Cruickshank, Amy C; Dotzler, Christian J; Din, Salahud; Heutz, Sandrine; Toney, Michael F; Ryan, Mary P

    2012-09-05

    The structure of copper phthalocyanine (CuPc) thin films (5-100 nm) deposited on single-crystal ZnO(1100) substrates by organic molecular beam deposition was determined from grazing-incidence X-ray diffraction reciprocal space maps. The crystal structure was identified as the metastable polymorph α-CuPc, but the molecular stacking was found to vary depending on the film thickness: for thin films, a herringbone arrangement was observed, whereas for films thicker than 10 nm, coexistence of both the herringbone and brickstone arrangements was found. We propose a modified structure for the herringbone phase with a larger monoclinic β angle, which leads to intrastack Cu-Cu distances closer to those in the brickstone phase. This structural basis enables an understanding of the functional properties (e.g., light absorption and charge transport) of (opto)electronic devices fabricated from CuPc/ZnO hybrid systems.

  2. Interlayer-type Crystal Structure of N-(1-Adamantyl)urea

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The crystal structure of N-(1-adamantyl)urea (tricyclo[3,3,1,13,7]decan-1-urea, C11H18N2O) has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 13.070(2), b = 8.942(1), c = 9.390(1)(A), β = 109.819(8)°, V = 1032.5(2)(A)3, Mr = 194.27, Z = 4, Dc = 1.250 g/cm3, μ= 0.081 mm-1, F(000) = 424, R = 0.0427 and wR = 0.1076 for 1105 observed reflections with I > 2σ(I). The structure of the title compound consists of an adamantly cage which is a stable tricyclo structure with chair conformation and the substituted urea forms the interlayer-type crystal structure via hydrogen bonds between the molecules.

  3. Structural, mechanical and thermodynamic properties of ZrO2 polymorphs by first-principles calculation

    Science.gov (United States)

    Liang, Zuozhong; Wang, Wei; Zhang, Min; Wu, Fei; Chen, Jian-Feng; Xue, Chunyu; Zhao, Hong

    2017-04-01

    The structural, mechanical and thermodynamic properties of ZrO2 polymorphs (namely, monoclinic (P21/c), tetragonal (P42/nmc), cubic (Fm 3 bar m), and orthorhombic (Pbca and Pnma)) are investigated systematically by employing DFT functionals (LDA, PBE and PW91). It is found that the structural parameters of ZrO2 polymorphs calculated by PBE and PW91 functionals are highly consistent with previous experiments with low absolute relative error (ARE). Moreover, all considered structures are mechanically stable according to the Born-Huang criterion and the PBE and PW91 functionals are more accurate than the LDA functional in predicting mechanical and thermodynamic properties. Significantly, we described mechanical and thermodynamic properties of ZrO2 polymorphs by introducing the charge density difference of related surfaces, which provides a better understanding of different behaviors of elastic constants (Cij) in various crystal structures of ZrO2.

  4. Studies on growth, crystal structure and characterization of novel organic nicotinium trifluoroacetate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Dhanaraj, P.V. [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603 110 (India); Rajesh, N.P., E-mail: rajeshnp@hotmail.com [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603 110 (India); Sundar, J. Kalyana; Natarajan, S. [Department of Physics, Madurai Kamaraj University, Madurai 625 021 (India); Vinitha, G. [Department of Physics, Crescent Engineering College, Chennai 600 048 (India)

    2011-09-15

    Highlights: {yields} Good quality crystals of nicotinium trifluoroacetate in monoclinic system were grown for first time. {yields} Nicotinium trifluoroacetate crystal exhibits third order nonlinear optical properties. {yields} The optical spectrum of nicotinium trifluoroacetate crystal reveals the wide transmission in the entire range with cutoff wavelength at 286 nm. {yields} Nicotinium trifluoroacetate is a low dielectric constant material. - Abstract: An organic material, nicotinium trifluoroacetate (NTF) was synthesized and single crystals in monoclinic system were grown from aqueous solution for the first time. Its solubility and metastable zone width were estimated. The crystal structure of NTF was analyzed to reveal the molecular arrangements and the formation of hydrogen bonds in the crystal. High-resolution X-ray diffraction rocking curve measurements were performed to analyze the structural perfection of the grown crystals. Functional groups in NTF were identified by Fourier transform infrared spectral analysis. Thermal behaviour and stability of NTF were studied by thermogravimetric and differential thermal analysis and differential scanning calorimetry. Mechanical and dielectric properties of NTF crystals were analyzed. Optical studies reveal that NTF crystals are transparent in the wavelength range 286-1100 nm. The third order nonlinear optical parameters of NTF were derived by the Z-scan technique.

  5. Cyano-bridged structures based on [MnIIN3O2-macrocycle)]2+: a synthetic, structural, and magnetic study.

    Science.gov (United States)

    Bonadio, Federica; Senna, Maria-Cristina; Ensling, Jürgen; Sieber, Andreas; Neels, Antonia; Stoeckli-Evans, Helen; Decurtins, Silvio

    2005-02-21

    Reactions between the complex [MnII(L)]2+, where L is a N3O2 macrocyclic ligand, and different cyanometalate precursors such as [M(CN)n]m- (M(III) = Cr, Fe; M(II) = Fe, Ni, Pd, Pt) lead to cyano-bridged molecular assemblies exhibiting a variety of structural topologies. The reaction between [MnII(L)]2+ and [FeII(CN)6]4- forms a trinuclear complex with formula [(MnII(L)(H2O))2(FeII(micro-CN)2(CN)4)] x 2MeOH x 10H2O (1) which crystallizes in the triclinic space group P1. The reaction between [MnII(L)]2+ and [M(II)(CN)4]2-, where M(II) = Ni (2), Pd (3), Pt (4), gives rise to three isostructural linear chain compounds with stoichiometry [(MnII(L))(M(II)(micro-CN)2(CN)2)]n and which crystallize in the monoclinic space group C2/c. The self-assembly between [MnII(L)]2+ with [M(III)(CN)6]3-, where M(III) = Cr (5), Fe (6, 7, 8), forms three types of compounds. Compounds 5 and 6 are isostructural (monoclinic, space group P2(1)/n), and the structures comprise anionic linear chains [(MnII(L))(M(III)(micro-CN)2(CN)4)]n(n-) with cationic trinuclear complexes [(MnII(L)(H2O))2(M(III)(micro-CN)2(CN)4)]+ as counterions. Using an excess of K3[FeIII(CN)6], an analogous compound to 6 but with K+ as counterion is obtained (7), which crystallizes in the triclinic space group P1. Compound 8 consists of 2-D layers with formula [(MnII(L))3(FeIII(micro-CN)4(CN)2)(FeIII(micro-CN)2(CN)4)]n x 2nMeOH; it crystallizes in the monoclinic space group P2(1)/n. The magnetic properties were investigated for all samples. In particular, compound 5, which shows antiferromagnetic exchange interactions between Mn(II) and Cr(III) ions through cyanide bridging ligands, has been studied in detail; the magnetic exchange parameter amounts to J = -7.5(7) cm(-1). Compound 8 shows a magnetically ordered phase below 6.4 K which is confirmed by Mössbauer spectroscopy; two hyperfine split spectra were observed below Tc from which IJI values of 2.1 and 1.6 cm(-1) could be deduced.

  6. Crystal structure, equation of state, and elasticity of hydrous aluminosilicate phase, topaz-OH (Al2SiO4(OH)2) at high pressures

    Science.gov (United States)

    Mookherjee, Mainak; Tsuchiya, Jun; Hariharan, Anant

    2016-02-01

    We examined the equation of state and high-pressure elasticity of the hydrous aluminosilicate mineral topaz-OH (Al2SiO4(OH)2) using first principles simulation. Topaz-OH is a hydrous phase in the Al2O3-SiO2-H2O (ASH) ternary system, which is relevant for the mineral phase relations in the hydrated sedimentary layer of subducting slabs. Based on recent neutron diffraction experiments, it is known that the protons in the topaz-OH exhibit positional disorder with half occupancy over two distinct crystallographic sites. In order to adequately depict the proton environment in the topaz-OH, we examined five crystal structure models with distinct configuration for the protons in topaz-OH. Upon full geometry optimization we find two distinct space group, an orthorhombic Pbnm and a monoclinic P21/c for topaz-OH. The topaz-OH with the monoclinic P21/c space group has a lower energy compared to the orthorhombic Pbmn space group symmetry. The pressure-volume results for the monoclinic topaz-OH is well represented by a third order Birch-Murnaghan formulation, with V0mon = 348.63 (±0.04) Å3, K0mon = 164.7 (±0.04) GPa, and K0mon = 4.24 (±0.05). The pressure-volume results for the orthorhombic topaz-OH is well represented by a third order Birch-Murnaghan formulation, with V0orth = 352.47 (±0.04) Å3, K0orth = 166.4 (±0.06) GPa, and K0orth = 4.03 (±0.04). While the bulk moduli are very similar for both the monoclinic and orthorhombic topaz-OH, the shear elastic constants and the shear moduli are very sensitive to the position of the proton, orientation of the O-H dipole, and the space group symmetry. The S-wave anisotropy for the orthorhombic and monoclinic topaz-OH are also quite distinct. In the hydrated sedimentary layer of subducting slabs, transformation of a mineral assemblage consisting of coesite (SiO2) and diaspore (AlOOH) to topaz-OH (Al2SiO4(OH)2) is likely to be accompanied by an increase in density, compressional velocity, and shear wave velocity. However

  7. Rietveld refinement of the structures of 1.0 C-S-H and 1.5 C-S-H

    KAUST Repository

    Battocchio, Francesco

    2012-11-01

    Low-Q region Rietveld analyses were performed on C-S-H synchrotron XRD patterns, using the software MAUD. Two different crystal structures of tobermorite 11 Å were used as a starting model: monoclinic ordered Merlino tobermorite, and orthorhombic disordered Hamid tobermorite. Structural modifications were required to adapt the structures to the chemical composition and the different interlayer spacing of the C-S-H samples. Refinement of atomic positions was done by using special constraints called fragments that maintain interatomic distances and orientations within atomic polyhedra. Anisotropic crystallite size refinement showed that C-S-H has a nanocrystalline disordered structure with a preferred direction of elongation of the nanocrystallites in the plane of the Ca interlayer. The quality of the fit showed that the monoclinic structure gives a more adequate representation of C-S-H, whereas the disordered orthorhombic structure can be considered a more realistic model if the lack of long-range order of the silica chain along the c-direction is assumed. © 2012 Elsevier Ltd. All rights reserved.

  8. Crystal Structure of Ethanolamine 5-Nitrosalicylic Acid Organic Adduct

    Institute of Scientific and Technical Information of China (English)

    金轶; 车云霞; 魏荣敏; 郑吉民

    2004-01-01

    The title adduct (C18H24N4O12, Mr = 488.41) crystallizes in monoclinic, space group P21/c with a = 4.0514(19), b = 25.193(11), c = 10.751(5)(A), β = 95.070(8)o, V = 1093.0(9)(A)3, Z = 4, Dc = 1.484 g/cm3, F(000) = 512, μ(MoKα) = 1.26 cm-1, T = 293 K, the final R = 0.0593 and wR = 0.0862 for 956 observed reflections with I > 2(I). The compound is a 1:1 adduct of ethanolamine and 5-nitrosalicylic acid. The nitrogen atom of ethanolamine is protonated. In this crystal there exist a number of hydrogen bonds which link the ethanolamine and 5-nitrosalicylic acid molecules to form a three-dimensional infinite network structure.

  9. Synthesis and Crystal Structure of N-Ferrocenesulfonyl Hexahydropyridine

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The title compound (C15H19FeNO2S, Mr = 333.22) was synthesized by the re- action of ferrocenesulfonyl chloride with hexahydropyridine, and characterized by 1H NMR, IR and elemental analysis. The crystal belongs to monoclinic, space group P21/n with a = 6.0472(5), b = 20.4897(6), c = 11.6584(8)(A), β = 91.3120(10)°, V = 1444.16(16)(A)3, Z = 4, Dc = 1.533 g/cm3, F(000) = 696, μ = 1.188 mm-1, the final R = 0.0309 and wR = 0.0736 for 2057 observed reflection with I > 2σ(I). The structure analysis demonstrates that two cyclopentadienyl rings are almost parallel with a dihedral angle of 1.70o, and hexahydropyridine moiety exists in a chair conformation. Bioassay indicates that the title compound has a good fungicidal activity.

  10. Crystal Growth, Structure and Morphology of Rifapentine Methanol Solvate

    Institute of Scientific and Technical Information of China (English)

    周堃; 李军; 罗建洪; 金央

    2012-01-01

    Rifapentine, an important antibiotic, was crystallized from methanol solvent in the form of its methanol solvate. The crystal structure of rifapentine methanol solvate belongs to monoclinic, space group P21, with the unit cell parameters of a = 1.2278(3) nm, b = 1.9768(4) rim, c = 1.2473(3) nm, Z= 2, and β = 112.35(3). The parallelepiped.morphology was also predicted by Materials Studio simulation program.. The influence of intermolecular in-teraction was taken into account in the attachment energy model. The crystal shape fits the calculated morphology well, which was performed on the potential energy minimized model using a generic DREIDING 2.21 force fieldand developed minimization protocol with derived'partial charges.

  11. Synthesis and crystal structure of ethyl benzimidazole-2-yl phosphonate

    Institute of Scientific and Technical Information of China (English)

    HU, Fang-Zhong; WENG, Lin-Hong; YANG, Hua-Zheng; ZOU, Xiao-Mao

    2000-01-01

    When N-cyanoimido- ( O, O-diethyl ) phosphonyl/ S-methyl thiocarbonate (1) was treated with o-phenylenediamine in the presence of Et3N in ethanol, diethyl benzimidazole-2-yl recrys phonate(2) was obtained and hydrolyzed during the recrys tallization in MeOH/H2O, generating ethyl benzimidazole-2-yl phosphonate(3). The crystal structure of compound 3 was determined by X-ray diffraction method. The crystals belong to monoclinic, space rgoup C2/c, a=1.78408(18), b=O. 83725(9), c=1.67401(18) nm, β= 118.997(2)°, v=2. 1870(4) nm3, z=8, Dc=1.374g/cm3, F(000)=944.The final R and wR are 0.0499 and 0.1436, respectively. The mechanism of the above reaction is also discussed.

  12. SYNTHESIS, CHARACTERIZATION AND CRYSTAL STRUCTURE OF BIS-(2-HYDROXYBENZALDEHYDEDIAMINOGUANIZONE

    Directory of Open Access Journals (Sweden)

    Diana Dragancea, Vladimir B. Arion, Sergiu Shova

    2008-12-01

    Full Text Available The new ligand, bis(2-hydroxybenzaldehydediaminoguanizone (1 has been synthesized and characterized by elemental analysis, IR and 1H NMR spectroscopies. The crystal structure of the compound was determined by X-ray diffraction. The ligand C15H15N5O2·C2H5OH crystallizes in the monoclinic space group P21/c with unit cell parameters a = 8.9102(3, b = 10.0357(3, c = 19.7618(6 Å, β = 98.385(2°, Z = 4, V = 1748.21(9 Å3, R1 = 0.040. The amino form of the ligand adopts a planar conformation stabilized by two intramolecular hydrogen bonds of the type O–H···N, in which the H atoms of the central amino group are directed to the lone-pair regions of the azomethine nitrogen atoms.

  13. Evolution of the heterogeneous structure of 1999 Mw 7.6 Chi-Chi earthquake thrust in Chushan excavation site, central Taiwan, based on distinct element models

    Science.gov (United States)

    Hsu, Chia-Hsiang; Huang, Wen-Jeng; Chang, Yu-Yi; Nien, Wei-Tung; Huang, Wen-Chao

    2016-04-01

    Exposures in the Chushan trench, 40 m long and 10 m deep, excavated across a 1999 earthquake-induced escarpment of 2 m high, show a steep, monocline-like fold with significantly different limb-truncated structures on either side of the 14 m wide trench. On southern exposure the fold is truncated through along the axial trace of its anticline by a fault branch with a dip angle of 32° and a maximum separation of ~4.2 m while on the northern exposure the steep limb of the fold is displaced up to ~3.0 m along the axial trace of its syncline by another fault branch with a dip angle of 24°. This study intends to explore how this heterogeneous structure might form using distinct element simulation of blind reverse faulting. All our models in this study consist of two mechanical layers, including an upper clayey layer of 7 meters thickness and a lower gravelly layer of 8 meters thickness at maximum, as revealed by the excavation, a borehole nearby and soil tests. Our results show that the steep, monocline-like fold can be simulated by a low-angle reverse faulting similar to a subsurface dominant fault with a dip angle of 24° derived from the trench site at the ground surface and in a borehole in the hanging wall. Furthermore, the different structures on the two exposures were mainly controlled by the dip-angle variation of the upper part of the subsurface dominant fault. The simulation of reverse faulting with a dip angle of 24°shows a monocline forms in the clayey layer, and then a gravelly wedge starts to protrude into the clayey layer and displace it along the axial trace of the anticline similar to the structure on the southern exposure, and the simulation of reverse faulting with a dip angle of 32°shows a monocline forms in the clayey layer, and then this monoclonal clayey layer starts to be displaced along the axial trace of the synclinal by a newly fault similar to the structure on the northern exposure. We also find the strength of clayey layer and the

  14. Crystal structure and Hirshfeld surface analysis of 1-carb­oxy-2-(3,4-di­hydroxy­phen­yl)ethan-1-aminium chloride 2-ammonio-3-(3,4-di­hydroxy­phen­yl)propano­ate: a new polymorph of l-dopa HCl and isotypic with its bromide counterpart

    Science.gov (United States)

    Kathiravan, Perumal; Balakrishnan, Thangavelu; Venkatesan, Perumal; Ramamurthi, Kandasamy; Percino, María Judith; Thamotharan, Subbiah

    2016-01-01

    The title mol­ecular salt, C9H12NO4 +·Cl−·C9H11NO4, is isotypic with that of the bromide counterpart [Kathiravan et al. (2016 ▸). Acta Cryst. E72, 1544–1548]. The title salt is a second monoclinic polymorph of the l-dopa HCl structure reported earlier in the monoclinic space group P21 [Jandacek & Earle (1971 ▸). Acta Cryst. B27, 841–845; Mostad & Rømming (1974 ▸). Acta Chemica Scand. B28, 1161–1168]. In the title compound, monoclinic space group I2, one of the dopa mol­ecules has a positive charge with a protonated α-amino group and the α-carb­oxy­lic acid group uncharged, while the second dopa mol­ecule has a neutral charge, the α-amino group is protonated and the α-carb­oxy­lic acid is deprotonated. In the previously reported form, a single dopa mol­ecule is observed in which the α-amino group is protonated and the α-carb­oxy­lic acid group is uncharged. The invariant and variations of various types of inter­molecular inter­actions present in these two forms of dopa HCl structures are discussed with the aid of two-dimensional fingerprint plots. PMID:27840723

  15. Crystal structure and Hirshfeld surface analysis of 1-carb-oxy-2-(3,4-di-hydroxy-phen-yl)ethan-1-aminium chloride 2-ammonio-3-(3,4-di-hydroxy-phen-yl)propano-ate: a new polymorph of l-dopa HCl and isotypic with its bromide counterpart.

    Science.gov (United States)

    Kathiravan, Perumal; Balakrishnan, Thangavelu; Venkatesan, Perumal; Ramamurthi, Kandasamy; Percino, María Judith; Thamotharan, Subbiah

    2016-11-01

    The title mol-ecular salt, C9H12NO4(+)·Cl(-)·C9H11NO4, is isotypic with that of the bromide counterpart [Kathiravan et al. (2016 ▸). Acta Cryst. E72, 1544-1548]. The title salt is a second monoclinic polymorph of the l-dopa HCl structure reported earlier in the monoclinic space group P21 [Jandacek & Earle (1971 ▸). Acta Cryst. B27, 841-845; Mostad & Rømming (1974 ▸). Acta Chemica Scand. B28, 1161-1168]. In the title compound, monoclinic space group I2, one of the dopa mol-ecules has a positive charge with a protonated α-amino group and the α-carb-oxy-lic acid group uncharged, while the second dopa mol-ecule has a neutral charge, the α-amino group is protonated and the α-carb-oxy-lic acid is deprotonated. In the previously reported form, a single dopa mol-ecule is observed in which the α-amino group is protonated and the α-carb-oxy-lic acid group is uncharged. The invariant and variations of various types of inter-molecular inter-actions present in these two forms of dopa HCl structures are discussed with the aid of two-dimensional fingerprint plots.

  16. Multidataset Refinement Resonant Diffraction, and Magnetic Structures.

    Science.gov (United States)

    Attfield, J Paul

    2004-01-01

    The scope of Rietveld and other powder diffraction refinements continues to expand, driven by improvements in instrumentation, methodology and software. This will be illustrated by examples from our research in recent years. Multidataset refinement is now commonplace; the datasets may be from different detectors, e.g., in a time-of-flight experiment, or from separate experiments, such as at several x-ray energies giving resonant information. The complementary use of x rays and neutrons is exemplified by a recent combined refinement of the monoclinic superstructure of magnetite, Fe3O4, below the 122 K Verwey transition, which reveals evidence for Fe(2+)/Fe(3+) charge ordering. Powder neutron diffraction data continue to be used for the solution and Rietveld refinement of magnetic structures. Time-of-flight instruments on cold neutron sources can produce data that have a high intensity and good resolution at high d-spacings. Such profiles have been used to study incommensurate magnetic structures such as FeAsO4 and β-CrPO4. A multiphase, multidataset refinement of the phase-separated perovskite (Pr0.35Y0.07Th0.04Ca0.04Sr0.5)MnO3 has been used to fit three components with different crystal and magnetic structures at low temperatures.

  17. Local Atomic Structure of Piperidyl Nd Dithiocarbamate

    Institute of Scientific and Technical Information of China (English)

    吴忠华; 李前树; 等

    1999-01-01

    The atomic structure of a novel rare earth complex consisting of Nd and the sulfur-containing ligand pipdtc (C5H10NCS2-) has been studied with extended x-ray absortpiton fine structure(EXAFS) and x-ray diffraction techniques.The complex of formula Nd(pipdtc)4N(CH3)4 crystallizaes in the monoclinic space group P21/n with the following lattice parameters,a=22.685(2),b=20.332(2),c=17.1270(10)A,β=100.570(10)°.Z=8,the calculated density is 1.47g/cm3,A new derivative method is used to remove the piost-edge absorption background including the multielectron excitation effect.The EXAFS results demonstrate that there are about eight S and four O atoms around Nd with the Nd-S bond length of 2.916A and the Nd-O bond length of 2.415A,respectively.This implies that the powder of this complex is not stable and is easy to oxidize in air.The possible change of structure before and after oxidation is discussed.

  18. Synthesis and Characterization of Highly Visible-light Active Monoclinic Mesoporous BiVO4%高可见光响应型单斜介孔 BiVO4的合成与表征

    Institute of Scientific and Technical Information of China (English)

    肖奇; 高兰; 张响

    2011-01-01

    利用纳米铸造法,以立方有序介孔分子筛MCM-48为硬模板,550℃成功制备了结晶良好的纯相单斜介孔BiVO4.采用XRD、TEM、BET及UV-Vis光谱分析对样品的结构进行了表征,结果表明:与水热法制备的大颗粒样品相比,“纳米铸造”介孔BiVO4的平均孔径为16.8nm,孔体积为0.1 cm2/g,比表面积高达22.9 m2/g,有效减少了光生电子和空穴复合的几率,在可见光范围内表现出优良的可见光催化活性,90min内对乙基黄原酸钾的光催化降解率高达78%.%Ordered nanocrystalline mesoporous BiVO4 with pure phase was successfully synthesized at 550 ℃ via nanocasting using cubic MCM-48 molecular sieves as hard template. The long-range ordered mesostructure was characterized by XRD, TEM, BET as well as UV-Vis spectrophotometer. Compared with the BiVO4 synthesized by conventional hydrothermal method, the nanocasting mesoporous BiVO4 has the average pore diameter of 16.8nm, pore volume of 0.1 cmVgand specific surface area up to 22.9 m2/g. The structure decreases the recombination of optical excitation electrons and holes efficiently, so the mesoporous BiVO4 has an excellent photocatalytic activity in the visible light region. As a result, the photocatalytic efficiency of mesoporous BiVO4 for xanthate in 90min reaches 78%.

  19. Structure and morphological analysis of various composition of yttrium doped-zirconia prepared from local zircon sand

    Science.gov (United States)

    Rahmawati, F.; Permadani, I.; Heraldy, E.; Syarif, D. G.; Soepriyanto, S.

    2016-11-01

    Yttrium ions, Y3+ were doped into ZrO2 that was synthesized from zircon sand. Zircon sand is a side product of tin mining plant in Bangka Island, Indonesia. Solid state reaction was chosen as the method to dope yttrium ions from Y2O3 into ZrO2 at various % mol of 4.5; 8 and 10. This research aims to understand the crystal structure, morphological analysis and particle size analysis. The X-ray diffraction analysis equipped with Le Bail refinement found that the prepared ZrO2 is in two phases of the monoclinic and tetragonal structure, and the structure changed to cubic after yttrium ions doping. However, the monoclinic and tetragonal still exist. Various yttrium concentrations provide different morphology, in which 4.5 YSZ shows a blocking phase indicated as the presence of impurities. The blocking phase seems to prevent sintering and allows a line crack on the material layer. Meanwhile, 8YSZ and 10YSZ show homogeneous morphology and without provides a line crack. The mean particle size after sintering is in between 1.1 - 1.5 μm.

  20. Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles

    Science.gov (United States)

    Wu, Zhi-Jian; Zhao, Er-Jun; Xiang, Hong-Ping; Hao, Xian-Feng; Liu, Xiao-Juan; Meng, Jian

    2007-08-01

    First principles calculations were performed to investigate the structural, elastic, and electronic properties of IrN2 for various space groups: cubic Fm-3m and Pa-3 , hexagonal P3221 , tetragonal P42/mnm , orthorhombic Pmmn , Pnnm , and Pnn2 , and monoclinic P21/c . Our calculation indicates that the P21/c phase with arsenopyrite-type structure is energetically more stable than the other phases. It is semiconducting (the remaining phases are metallic) and contains diatomic N-N with the bond distance of 1.414Å . These characters are consistent with the experimental facts that IrN2 is in lower symmetry and nonmetallic. Our conclusion is also in agreement with the recent theoretical studies that the most stable phase of IrN2 is monoclinic P21/c . The calculated bulk modulus of 373GPa is also the highest among the considered space groups. It matches the recent theoretical values of 357GPa within 4.3% and of 402GPa within 7.8%, but smaller than the experimental value of 428GPa by 14.7%. Chemical bonding and potential displacive phase transitions are discussed for IrN2 . For IrN3 , cubic skutterudite structure (Im-3) was assumed. Our calculation indicated that it is also promising to be superhard due to the large bulk modulus of 358GPa and shear modulus of 246GPa . The diatomic N-N bond distance is even shorter (1.272Å) .

  1. Crystal structure, hydrogen bonding, and {sup 81}Br NQR of low-temperature phase of 4-aminopyridinium tetrabromoantimonate (3)

    Energy Technology Data Exchange (ETDEWEB)

    Hashimoto, Masao [Kobe Univ., Faculty of Science, Dept. of Chemistry, Kobe, Hyogo (Japan); Terao, Hiromitsu [Tokushima Univ., Faculty of Integrated Arts and Sciences, Dept. of Chemistry, Tokushima (Japan); Fuess, Hartmut; Svoboda, Ingrid; Ehrenberg, Helmut [Darmstadt Univ. of Technology, Inst. for Materials Science, Darmstadt (Germany)

    2003-04-01

    The crystal structure of the low-temperature phase (LTP) of the title compound was determined at 220 K (monoclinic, P2{sub 1/c}). The 4-aminopyridinium cations (4-NH{sub 2}C{sub 5}H{sub 4}NH{sup +}) were found to be ordered in LTP, while being severely disordered in the room-temperature phase (monoclinic, C2/c). The tetrabromoantimonate anions (SbBr{sub 4}{sup -}) were incorporated into the infinite polyanion chains of irregular SbBr{sub 6} octahedra with two-edges sharing. The trans-Br-Sb-Br moiety in the SbBr{sub 4}{sup -} anion was approximately symmetric differing from the asymmetric Br-Sb{center_dot}{center_dot}{center_dot}Br moiety found in LTP of pyridinium tetrabromoantimonate (3). The N-H moieties in both of the pyridine ring and the amino (-NH{sub 2}) group participate in the formation of N-H{center_dot}{center_dot}{center_dot}Br hydrogen bonds. It was shown that the {sup 81}Br NQR spectrum of LTP is closely related to the anion structure and the hydrogen bonds. The distinctive anion structures, as well as the different types of phase transitions, exhibited by the PyH and 4-APyH salts, seemed to be attributable to the difference in the hydrogen bond scheme between them. (author)

  2. First principles investigation of electronic and magnetic structures of centrosymmetric BiMnO3 using an improved approach

    Science.gov (United States)

    Zhu, X. H.; Chen, X. R.; Liu, B. G.

    2016-10-01

    Recent temperature-dependent x-ray diffraction and Raman spectroscopy experiment proved that single-crystalline BiMnO3 assumes a centrosymmetric monoclinic structure (C2/c space group). Here we investigate magnetic structure and electronic structure of this centrosymmetric BiMnO3 phase by using the modified Becke-Johnson (mBJ) exchange functional within the density functional theory (DFT). Our mBJ calculated semiconductor gap, magnetic moment, and other aspects of the electronic structure, in contrast with previous DFT results, are in good agreement with recent experimental values. This satisfactory description of the electronic structure and magnetism of the BiMnO3 is because mBJ reasonably captures the kinetic property and correlation of electrons. Our calculated results with mBJ approach are both useful to study such Bi-based perovskite oxide materials for spintronics applications.

  3. Theory of the crystal structures of the actinide metals; Theorie des structures cristallines des metaux actinides

    Energy Technology Data Exchange (ETDEWEB)

    Penicaud, M. [CEA Bruyeres-le-Chatel, 91 (France)

    2005-07-01

    We describe, by bands calculation methods, the delocalized-localized transition of 5f electrons in the series of actinide metals, at ambient conditions, which happens between {alpha}-Pu and Am, and which is characterized by the change from the open and complex monoclinic crystal structure to the double hexagonal close-packed structure, and by the density collapse from 19.86 g.cm{sup -3} to 13.67 g.cm{sup -3}. The case of the alloy stabilized Pu in the high temperature {delta} phase (face centered cubic) is treated. Its ambient experimental density (15.92 g.cm{sup -3}) is obtained with a localization of the only 5f5/2 electrons. We find a 5f5/2 density of states peak pinned at the Fermi level, in agreement with photoelectron spectroscopy, and the high value of the electronic specific heat coefficient. The crystalline stability under pressure of U, Np, Pu and Am is examined. We find theoretically, at high pressure in Am, the stability of the recently discovered experimentally Am IV structure which is primitive-orthorhombic with four atoms in the unit cell. We calculate this structure also stable for Pu, for which it is proposed that the sequence is: {alpha}-Pu {yields} Am IV {yields} body-centered cubic. (author)

  4. Synthesis by two methods and crystal structure determination of a new pyrochlore-related compound Sm{sub 2}FeTaO{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Torres-Martinez, Leticia M., E-mail: lettorresg@yahoo.com [Departamento de Ecomateriales y Energia, Facultad de Ingenieria Civil, Universidad Autonoma de Nuevo Leon, Cd. Universitaria, San Nicolas de los Garza, Nuevo Leon 66450 (Mexico); Ruiz-Gomez, Miguel A. [Departamento de Ecomateriales y Energia, Facultad de Ingenieria Civil, Universidad Autonoma de Nuevo Leon, Cd. Universitaria, San Nicolas de los Garza, Nuevo Leon 66450 (Mexico); Facultad de Ciencias Quimicas, Universidad Autonoma de San Luis Potosi, Av. Manuel Nava 6, San Luis Potosi, S.L.P. 78290 (Mexico); Figueroa-Torres, M.Z.; Juarez-Ramirez, Isaias [Departamento de Ecomateriales y Energia, Facultad de Ingenieria Civil, Universidad Autonoma de Nuevo Leon, Cd. Universitaria, San Nicolas de los Garza, Nuevo Leon 66450 (Mexico); Moctezuma, Edgar [Facultad de Ciencias Quimicas, Universidad Autonoma de San Luis Potosi, Av. Manuel Nava 6, San Luis Potosi, S.L.P. 78290 (Mexico); and others

    2012-04-16

    Graphical abstract: The monoclinic (space group C2/c) structure of a new compound, Sm{sub 2}FeTaO{sub 7} shows an alternating Sm-O and Fe/Ta-O layers. In the Fe/Ta-O layer, Fe/Ta1 and Fe/Ta3 cations are coordinated by six oxygen atoms, forming irregular octahedral interconnected into a hexagonal tungsten bronze (HTB) type network. The HTB layer is a fundamental framework in the pyrohlore-related structure. Highlights: Black-Right-Pointing-Pointer Pyrochlore-related compound Sm{sub 2}FeTaO{sub 7} prepared by solid state reaction and sol-gel. Black-Right-Pointing-Pointer Sm{sub 2}FeTaO{sub 7} crystallizes with a monoclinic crystal structure and space group C2/c. Black-Right-Pointing-Pointer The compound is synthesized by sol-gel at lower temperature and time than solid state. Black-Right-Pointing-Pointer Surface area of sol-gel Sm{sub 2}FeTaO{sub 7} is 10 times higher than that prepared by solid state. - Abstract: This paper reports on the synthesis of a new pyrochlore-related compound Sm{sub 2}FeTaO{sub 7} by both solid state reaction and sol-gel synthesis routes. Structural features were determined by X-ray powder diffraction and Rietveld refinement and were corroborated using Transmission Electron Microscopy (TEM). The results revealed that Sm{sub 2}FeTaO{sub 7} crystallized in the monoclinic system with space group C2/c and the following cell parameters: a = 13.1307(5) Angstrom-Sign , b = 7.5854(3) Angstrom-Sign , c = 11.6425(4) Angstrom-Sign and {beta} = 100.971(2) Degree-Sign . The monoclinic structure of Sm{sub 2}FeTaO{sub 7} showed an arrangement of alternating Sm-O and Fe/Ta-O layers and two types of irregular octahedra of Fe/Ta-O, which are interconnected into a hexagonal tungsten bronze (HTB)-type network. On the other hand, Sm{sub 2}FeTaO{sub 7} prepared by sol-gel was obtained with lower particle sizes than the solid state produced compound. The difference in particle size causes a difference of one order of magnitude in the specific surface area. In

  5. High-pressure structural transformations of PbCrO{sub 4} up to 51.2 GPa: An angle-dispersive synchrotron X-ray diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Errandonea, D., E-mail: daniel.errandonea@uv.es [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 Valencia (Spain); Kumar, R.S. [High Pressure Science and Engineering Center, Department of Physics and Astronomy, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154-4002 (United States)

    2014-12-15

    Highlights: • PbCrO{sub 4} was studied under high pressure up to 51 GPa using synchrotron powder XRD. • The occurrence of three phase transitions is reported. • The crystal structures of the high-pressure phases are assigned. • Axial and bulk compressibilities are determined. - Abstract: We report on high-pressure X-ray diffraction measurements up to 51.2 GPa in PbCrO{sub 4} at room temperature. Three high-pressure phases with structures different than the ambient-pressure monazite-type (P2{sub 1}/n) are reported. One phase transition was found at 3.8 GPa to an isomorphic structure to monazite. A second transition occurs at 11.1 GPa. After this transition, the coexistence of tetragonal (I4{sub 1}/a) and monoclinic (P2{sub 1}) structures is detected up to 21.1 GPa. Beyond this pressure and up to 51.2 GPa, only the high-pressure monoclinic phase is observed. Upon decompression all structural changes are reversible. Finally, the axial compressibilities for the different phases have been determined as well as the equations of state.

  6. Interplay between crystal and magnetic structures in YFe2(HαD1-α)4.2 compounds studied by neutron diffraction

    Science.gov (United States)

    Paul-Boncour, V.; Guillot, M.; Isnard, O.; Ouladdiaf, B.; Hoser, A.; Hansen, T.; Stuesser, N.

    2017-01-01

    We report a detailed magnetic structure investigation of YFe2(HαD1-α)4.2 (α=0, 0.64, 1) compounds presenting a strong (H,D) isotope effect by neutron diffraction and Mössbauer spectroscopy analysis. They crystallize in the same monoclinic structure (Pc space group) with 8 inequivalent Fe sites having different H(D) environment. At low temperature, the compounds are ferromagnetic (FM) and show an easy magnetization axis perpendicular to the b axis and only slightly tilted away from the c axis. Upon heating, they display a first order transition from a ferromagnetic towards an antiferromagnetic (AFM) structure at TM0 which is sensitive to the H/D isotope nature. The AFM cell is described by doubling the crystal cell along the monoclinic b axis. It presents an unusual coexistence of non magnetic Fe layer sandwiched by two thicker ferromagnetic Fe layers which are antiparallel to each other. This FM-AFM transition is driven by the loss of ordered moment on one Fe site (Fe7) through an itinerant electron metamagnetic (IEM) behaviour. The key role of the Fe7 position is assigned to both its hydrogen rich atomic environment and its geometric position. Above TM0 a field induced metamagnetic transition is observed from the AFM towards the FM structure accompanied by a cell volume increase. Both thermal and magnetic field dependence of the magnetic structure are found strongly related to the anisotropic cell distortion induced by (H,D) order in interstitial sites.

  7. Synthesis, Crystal Structure, and Comparative Study of a New Organic Material 3,4-Diaminobenzophenone Semihydrate

    Directory of Open Access Journals (Sweden)

    Tarek Ben Rhaiem

    2013-01-01

    Full Text Available The new organic 3,4-diaminobenzophenone semihydrate (34ABPH is grown by slow evaporation method. The compound crystallizes in the monoclinic space group: C2. The unit cell dimensions are (8 Å, (2 Å, (10 Å, and β = 99.40 (2° with . The crystal structure analysis reveals that the C13H12N2O molecules chains are organized into a double ribbon in the (b,c plane. The structural components interact by N–H⋯O and O–H⋯O hydrogen bonds, building up a two-dimensional network. The presence of functional groups in the molecular structure is confirmed by the Fourier transform infrared (FT-IR spectroscopy. Thermogravimetric analysis (TGA confirms the presence of the water molecule.

  8. The pseudosymmetric structure of bis(pentane-1,5-diaminium iodide tris(triiodide

    Directory of Open Access Journals (Sweden)

    Guido J. Reiss

    2012-05-01

    Full Text Available The asymmetric unit of the title compound, [H3N(CH25NH3]2I[I3]3 or 2C5H16N22+·3I3−·I−, consists of two crystallographically independent pentane-1,5-diaminium dications and two triiodide anions in general positions besides two additional triiodide and two iodide anions located on twofold axes. The compound crystallizes in the centrosymmetric monoclinic space group P2/n. The structure refinement was handicapped by the pseudosymmetry (pseudo-centering of the structure and by twinning. The crystal structure is composed of two alternate layers, which differ in their arrangement of the pentane-1,5-diaminium dications and the iodide/triiodide anions and which are connected via weak to medium–strong N—H...I hydrogen bonds, constructing a complex hydrogen-bonded network.

  9. The pseudosymmetric structure of bis-(pentane-1,5-diaminium) iodide tris-(triiodide).

    Science.gov (United States)

    van Megen, Martin; Reiss, Guido J

    2012-05-01

    The asymmetric unit of the title compound, [H(3)N(CH(2))(5)NH(3)](2)I[I(3)](3) or 2C(5)H(16)N(2) (2+)·3I(3) (-)·I(-), consists of two crystallographically independent pentane-1,5-diaminium dications and two triiodide anions in general positions besides two additional triiodide and two iodide anions located on twofold axes. The compound crystallizes in the centrosymmetric monoclinic space group P2/n. The structure refinement was handicapped by the pseudosymmetry (pseudo-centering) of the structure and by twinning. The crystal structure is composed of two alternate layers, which differ in their arrangement of the pentane-1,5-diaminium dications and the iodide/triiodide anions and which are connected via weak to medium-strong N-H⋯I hydrogen bonds, constructing a complex hydrogen-bonded network.

  10. Structural study on nickel doped Li{sub 2}FeSiO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Jaén, Juan A., E-mail: juan.jaen@up.ac.pa [Universidad de Panamá, Departamento de Química Física, CITEN, Edificio de Laboratorios Científicos-VIP (Panama); Jiménez, Miguel [Universidad de Panamá, Departamento de Física (Panama); Flores, Eibar [Universidad de Panamá, Escuela de Física (Panama); Muñoz, Alcides [Universidad de Panamá, Departamento de Física (Panama); Tabares, Jesús A.; Pérez Alcázar, Germán A. [Universidad del Valle, Departamento de Física (Colombia)

    2015-06-15

    The effect of nickel doping on the structure of Li{sub 2}FeSiO{sub 4} is examined by X-ray diffraction, Mössbauer spectroscopy, Fourier transform infrared spectroscopy, scanning electron microscopy, energy dispersive spectrometer, and magnetization measurements. Both, the pristine and nickel doped Li{sub 2}FeSiO{sub 4}, crystallize in a monoclinic structure with (P2{sub 1}/n) symmetry. Their lattice parameters are similar, which suggests that Ni{sup 2+} doesn’t destroy the lattice structure. Some small amounts of Fe{sup 3+} impurity phases and unreacted Li{sub 2}SiO{sub 3} are detected. Samples doped with more than 10 mol% contain some magnetic impurity of Fe-Ni alloy. Magnetic measurements indicated that Li{sub 2}FeSiO{sub 4} is paramagnetic and becomes antiferromagnetic below 23 K. Nickel dopant does not modify the paramagnetic nature of this material.

  11. A unified picture of the crystal structures of metals

    Science.gov (United States)

    Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

    1995-04-01

    THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

  12. Syntheses, structures, optical properties, and electronic structures of KBaMSe{sub 3} (M = As, Sb)

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Wenlong [Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Institute of Chemical Materials, China Academy of Engineering Physics, P.O. Box 919-306 Mianyang 621900 (China); Feng, Kai; Kang, Lei [Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China); Kang, Bin; Deng, Jianguo [Institute of Chemical Materials, China Academy of Engineering Physics, P.O. Box 919-306 Mianyang 621900 (China); Lin, Zheshuai [Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Yao, Jiyong, E-mail: jyao@mail.ipc.ac.cn [Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Wu, Yicheng [Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China)

    2014-12-25

    Graphical abstract: KBaMSe{sub 3} (M = As, Sb) are isostructural and crystallize in the centrosymmetric monoclinic space group P2{sub 1}/c with zero-dimensional structures containing totally isolated MSe{sub 3} (M = As, Sb) pyramids with K{sup +} and Ba{sup 2+} cations lying between them. - Highlights: • Two new quaternary chalcogenides KBaMSe{sub 3} (M = As, Sb) were synthesized. • They are isostructural and crystallize in the centrosymmetric space group P2{sub 1}/c. • They adopt a zero-dimensional structure containing isolated MSe{sub 3} trigonal pyramids. • The optical band gaps are 2.26 (2) eV for KBaAsSe{sub 3} and 2.04 (2) eV for KBaSbSe{sub 3}. • KBaMSe{sub 3} (M = As, Sb) are indirect band gap semiconductors. - Abstract: The first two members in the quaternary A/A′/M/Q (A = alkali metal; A′ = alkaline-earth metal; M = As, Sb, Bi; Q = S, Se, Te) system, namely the KBaMSe{sub 3} (M = As, Sb) selenides, have been synthesized by solid state reactions. They are isostructural and crystallize in the centrosymmetric space group P2{sub 1}/c of the monoclinic system. In the structure, the trivalent M atom (M = As, Sb) is coordinated to three Se atoms forming a trigonal pyramid with the Se atoms serving as the triangle base, showing the stereochemical activity of the ns{sup 2} lone pair electron. The MSe{sub 3} (M = As, Sb) trigonal pyramids are totally isolated from each other with K{sup +} and Ba{sup 2+} cations located between them. The optical band gaps of 2.26 (2) eV for KBaAsSe{sub 3} and 2.04 (2) eV for KBaSbSe{sub 3}, were deduced from the diffuse reflectance spectra. The first principles calculations were performed to study the electronic structures of KBaMSe{sub 3} (M = As, Sb) compounds and the results indicated that these two compounds are indirect band gap semiconductors.

  13. The crystal structures of three pyrazine-2,5-dicarboxamides: three-dimensional supramolecular structures

    Directory of Open Access Journals (Sweden)

    Dilovan S. Cati

    2017-05-01

    Full Text Available The complete molecules of the title compounds, N2,N5-bis(pyridin-2-ylmethylpyrazine-2,5-dicarboxamide, C18H16N6O2 (I, 3,6-dimethyl-N2,N5-bis(pyridin-2-ylmethylpyrazine-2,5-dicarboxamide, C20H20N6O2 (II, and N2,N5-bis(pyridin-4-ylmethylpyrazine-2,5-dicarboxamide, C18H16N6O2 (III, are generated by inversion symmetry, with the pyrazine rings being located about centres of inversion. Each molecule has an extended conformation with the pyridine rings inclined to the pyrazine ring by 89.17 (7° in (I, 75.83 (8° in (II and by 82.71 (6° in (III. In the crystal of (I, molecules are linked by N—H...N hydrogen bonds, forming layers lying parallel to the bc plane. The layers are linked by C—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. In the crystal of (II, molecules are also linked by N—H...N hydrogen bonds, forming layers lying parallel to the (10-1 plane. As in (I, the layers are linked by C—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. In the crystal of (III, molecules are again linked by N—H...N hydrogen bonds, but here form corrugated sheets lying parallel to the bc plane. Within the sheets, neighbouring pyridine rings are linked by offset π–π interactions [intercentroid distance = 3.739 (1 Å]. The sheets are linked by C—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. Compound (I crystallizes in the monoclinic space group P21/c. Another monoclinic polymorph, space group C2/c, has been reported on by Cockriel et al. [Inorg. Chem. Commun. (2008, 11, 1–4]. The molecular structures of the two polymorphs are compared.

  14. Structural phase-dependent hole localization and transport in bismuth vanadate

    Science.gov (United States)

    Kweon, Kyoung E.; Hwang, Gyeong S.

    2013-05-01

    We present theoretical evidence for the phase dependence of hole localization and transport in bismuth vanadate (BiVO4). Our hybrid density-functional theory calculations predict that, in the tetragonal phase [tetragonal scheelite BiVO4 (ts-BiVO4)], an excess hole tends to localize around a BiO8 polyhedron with strong lattice distortion, whereas, in the monoclinic phase [monoclinic scheelite BiVO4 (ms-BiVO4)], it spreads over many lattice sites. The phase-dependent behavior is likely related to the higher structural stability of ms-BiVO4 than ts-BiVO4, which may suppress hole-induced lattice distortions. Our study also demonstrates that the relatively weakly localized hole in ms-BiVO4 undergoes faster diffusion compared to the case of ts-BiVO4, irrespective of the fact that the degrees of localization and mobility vary depending on the choice of exchange-correlation functional. The mobility difference may provide an explanation for the enhanced photocatalytic activity of ms-BiVO4 over ts-BiVO4 for water oxidation, considering that the increased mobility would lead to an increase in the hole current to the catalyst surface.

  15. Cocrystals of caffeine with formylphenoxyaliphatic acids: Syntheses, structural characterization, and biological activity

    Science.gov (United States)

    Suresh Kumar, G. S.; Seethalakshmi, P. G.; Bhuvanesh, N.; Kumaresan, S.

    2013-02-01

    Three organic cocrystals namely, caffeine:p-formylphenoxyacetic acid [(caf)(p-fpaa)] (1) caffeine:o-formylphenoxyacetic acid monohydrate [(caf)(o-fpaa)]H2O (2) and caffeine:p-formylphenoxypropionic acid [(caf)(p-fppa)] (3) were synthesized and studied by FT-IR, NMR, and single crystal XRD studies. The crystal system of cocrystal [(caf)(p-fpaa)] (1) is monoclinic with space group P21/n and Z = 16, that of cocrystal [(caf)(o-fpaa)]H2O (2) is triclinic with space group P - 1 and Z = 2, and that of cocrystal [(caf)(p-fppa)] (3) is monoclinic with space group P21/c and Z = 4. The imidazole-carboxylic acid synthon is observed in all the three cocrystals. The intermolecular hydrogen bonds, Osbnd H···N and π-π interactions together play a major role in stabilizing the crystal structure of all the three cocrystals. The biological activities of crystals 1-3 were studied.

  16. Comparing the Pressure-Induced Structural Behavior of CuCr 2 O 4 and CuCr 2 Se 4 Spinels

    Energy Technology Data Exchange (ETDEWEB)

    Efthimiopoulos, I. [Department; Deutsches GeoForschungsZentrum (GFZ), Section 4.3,; Tsurkan, V. [Institute; Experimental; Loidl, A. [Experimental; Zhang, Dongzhou [Partnership; Wang, Y. [Department

    2017-07-20

    We have conducted high-pressure measurements on the CuCr2O4 and CuCr2Se4 spinels to unravel the structural systematics of these materials under compression. Our studies have revealed diverse structural behavior in these two compounds. In particular, CuCr2O4 retains its ambient-pressure I41/amd structure up to 50 GPa. Close inspection of the lattice and interatomic parameters reveals a compressibility change near 23 GPa, which is accompanied by an expansion of the apical Cr–O bond distances. We speculate that an outer Cr3+ 3d orbital reorientation might be at play in this system, manifesting as the change in compressibility at that pressure point. On the other hand, CuCr2Se4 undergoes a structural transformation from the starting Fd3¯m phase toward a monoclinic structure initiated at ~8 GPa and completed at ~20 GPa. This high-pressure behavior resembles that of ZnCr2Se4, and it appears that, unlike similar chalcogenide Cr spinels, steric effects take a leading role in this pressure-induced Fd3¯m → monoclinic transition. Close comparison of our results with the reported literature yields significant insights behind the pressure-induced structural systematics of this important family of materials, thus both allowing for the careful manipulation of the structural/physical properties of these systems by strain and promoting our understanding of similar pressure-induced effects in relevant systems.

  17. Effect of crystal structure and cationic order on phonon modes across ferroelectric phase transformation in Pb(Fe{sub 0.5-x}Sc{sub x}Nb{sub 0.5})O{sub 3} bulk ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Mallesham, B.; Ranjith, R., E-mail: ranjith@iith.ac.in [Department of Materials Science and Metallurgical Engineering, Indian Institute of Technology Hyderabad, Kandi, Sangareddy - 502285, Telangana (India); Viswanath, B. [School of Engineering, Indian Institute of Technology Mandi, 175001, Himachal Pradesh (India)

    2016-01-15

    Pb(Fe{sub 0.5-x}Sc{sub x}Nb{sub 0.5})O{sub 3} [(PFSN) (0 ≤ x ≤ 0.5)] multiferroic relaxors were synthesized and the temperature dependence of phonon modes across ferroelectric to paraelectric transition was studied. With varying Sc content from x = 0 to 0.25 the structure remains monoclinic and with further addition (x = 0.3 - 0.5) the structure transforms into rhombohedral symmetry. Structural refinement studies showed that the change in crystal structure from monoclinic to rhombohedral symmetry involves a volume increment of 34-36%. Associated changes in the tolerance factor (1.024 ≤ t ≤ 0.976) and bond angles were observed. Structure assisted B′-B″ cation ordering was confirmed through the superlattice reflections in selected area electron diffraction (SAED) pattern of Pb(Sc{sub 0.5}Nb{sub 0.5})O{sub 3} (x = 0.5). Cation ordering is also evident from the evolution of Pb-O phonon mode in Raman spectra of compositions with rhombohedral symmetry (x ≥ 0.3). The high temperature Raman scattering studies show that the B-localized mode [F{sub 1u}, ∼250 cm{sup −1}] and BO{sub 6} octahedral rotational mode [F{sub 1g}, ∼200 cm{sup −1}], both originating from polar nano regions (PNRs) behave like coupled phonon modes in rhombohedral symmetry. However, in monoclinic symmetry they behave independently across the transition. Softening of B localized mode across the transition followed by the hardening for all compositions confirms the diffusive nature of the ferroelectric transformation. The presence of correlation between the B localized and BO{sub 6} rotational modes introduces a weak relaxor feature for systems with rhombohedral symmetry in PFSN ceramics, which was confirmed from the macroscopic dielectric studies.

  18. Synthesis and molecular structure of 2-bromo-N-(4-(7-(diethylamino)-coumarin-3-yl)phenyl)propanamide: New coumarin-based fluorescent ATRP initiator

    Science.gov (United States)

    Kulai, Ihor; Mallet-Ladeira, Sonia

    2016-01-01

    The 2-bromo-N-(4-(7-(diethylamino)-coumarin-3-yl)phenyl)propanamide was synthesized and analyzed by NMR and FT-IR spectroscopies, high resolution mass-spectrometry and single crystal X-ray diffraction. The crystal structure belongs to the monoclinic system, P21/c space group with a = 14.9120(7) Å, b = 11.3177(5) Å, c = 12.0106(5) Å, α = 90°, β = 94.758(2)°, γ = 90° and V = 2020.04(16) Å3. Furthermore, it was shown to be an efficient fluorescent ATRP initiator in polymerizations of acrylates.

  19. Synthesis,structure and luminescence properties of KEu0.01Gd0.19Yb0.8(WO4)2 powder

    Institute of Scientific and Technical Information of China (English)

    A.Lukowiak; R.J.Wiglusz; R.Pazik; K.Lemanski; W.Str(e)k

    2009-01-01

    The synthesis of co-doped KEu0.01Gd0.19Yb0.08(WO4)2 was achieved by a modified Pechini method at 750 ℃.The structure of obtained compound was confirmed using X-ray diffraction measurement and Raman spectroscopy.The Scherrer's formula was used to confirm the grain sizes visualized by TEM technique.The grain sizes of about 100 nm of monoclinic KGW were successfully obtained by this methodology.In order to study spectroscopic properties of the prepared system the emission spectra were measured.The effective down- and up-conversion processes in non-resonant system were investigated.

  20. Nitrogen-rich 6-(3,5-Dimethylpyrazol-1-yl)-3-(2,4,6-trinitroanilino)-1,2,4,5-tetrazin: Synthesis, Crystal Structure and Thermal Property

    Institute of Scientific and Technical Information of China (English)

    PAN, Wan-Long; HUANG, Kun-Lin; TANG, Wang; XU, Yan-Qing; HU, Chang-Wen

    2007-01-01

    6-(3,5-Dimethylpyrazol-1-yl)-3-(2,4,6-trinitroanilino)-1,2,4,5-tetrazin (1) has been synthesized and characterized by 1H NMR, MS, elemental analysis, infrared spectra and thermal analyses. The crystal structure was determined by X-ray diffraction method. 1 is crystallized in P21/c space group of monoclinic crystal system, and exhibits good physical properties, such as high densities (> 1.55 g·cm-3) and good thermal stabilities (Td>220 ℃). The intrermolecular hydrogen bonds construct the P- and M-helices from organic molecules and may contribute to the high melting points.

  1. Synthesis and Crystal Structure of Benzyl [(1S-1-(5-amino-1,3,4-oxadiazol-2-yl-2-phenylethyl]carbamate

    Directory of Open Access Journals (Sweden)

    Reik Löser

    2012-08-01

    Full Text Available The conversion of Z-phenylalanine hydrazide with cyanogen bromide resulted in the formation of the corresponding 2-amino-1,3,4-oxadiazole by spontaneous cyclization of the intermediary cyanohydrazide. The molecular structure of the product was confirmed by single crystal X-ray diffraction. Crystals of the title compound where obtained from a saturated solution in a mixture of petroleum ether and ethyl acetate and belong to the monoclinic space group P21 with unit cell parameters a = 9.8152(2 Å, b = 9.6305(2 Å, c = 9.8465(2 Å, β = 116.785(1°. The asymmetric unit contains one molecule.

  2. Diffractaic acid: Crystalline structure and physicochemical characterization

    Science.gov (United States)

    de Castro Fonseca, Jéssica; de Oliveira, Yara Santiago; Bezerra, Beatriz P.; Ellena, Javier; Honda, Neli Kika; Silva, Camilla V. N. S.; da Silva Santos, Noemia Pereira; Santos-Magalhães, Nereide Stela; Ayala, Alejandro Pedro

    2016-08-01

    Diffractaic acid (DA) is a secondary metabolite of lichens that belongs to the chemical class of depsides, and some relevant pharmacological properties are associated with this natural product, such as antioxidant, antiulcerogenic and gastroprotective effects. Considering the relevant biological activities and taking into account that the activities are intrinsically related to the structure, the main goal of this study was to elucidate the structure of diffractaic acid by single crystal X-ray diffraction as well to characterize its physicochemical properties by powder X-ray diffraction, thermal analysis and vibrational spectroscopy. It was observed that DA belongs to the monoclinic crystal system, crystallizing in the space group P21/c with the following cell parameters: a = 18.535(7) Å, b = 4.0439(18) Å, c = 23.964(6) Å, β = 91.55(3)°. The crystal packing is characterized by difractaic acid dimers, which are reflected in the vibrational spectrum. These observations were supported by quantum mechanical calculations.

  3. Low temperature phase transition and crystal structure of CsMgPO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Orlova, Maria, E-mail: maria.p.orlova@gmail.com [Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck 6020 (Austria); Khainakov, Sergey [Departamento de Química Física y Analítica, Universidad de Oviedo—CINN, 33006 Oviedo (Spain); Servicios Científico Técnicos, Universidad de Oviedo, 33006 Oviedo (Spain); Michailov, Dmitriy [Department of Chemistry, University of Nizhny Novgorod, 23 Gagarin av., Nizhny Novgorod 603950 (Russian Federation); Perfler, Lukas [Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck 6020 (Austria); Langes, Christoph [Institute of Pharmacy, University of Innsbruck, Innrain 52, Innsbruck 6020 (Austria); Kahlenberg, Volker [Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck 6020 (Austria); Orlova, Albina [Department of Chemistry, University of Nizhny Novgorod, 23 Gagarin av., Nizhny Novgorod 603950 (Russian Federation)

    2015-01-15

    CsMgPO{sub 4} doped with radioisotopes is a promising compound for usage as a radioactive medical source. However, a low temperature phase transition at temperatures close to ambient conditions (∼−40 °C) was observed. Information about such kind of structural changes is important in order to understand whether it can cause any problem for medical use of this compound. The phase transition has been investigated in detail using synchrotron powder diffraction, Raman spectroscopy and DFT calculations. The structure undergoes a transformation from an orthorhombic modification, space group Pnma (RT phase) to a monoclinic polymorph, space group P2{sub 1}/n (LT phase). New LT modification adopts similar to RT but slightly distorted unit cell: a=9.58199(2) Å, b=8.95501(1) Å, c=5.50344(2) Å, β=90.68583(1)°, V=472.198(3) Å{sup 3}. CsMgPO{sub 4} belongs to the group of framework compounds and is made up of strictly alternating MgO{sub 4}- and PO{sub 4}-tetrahedra sharing vertices. The cesium counter cations are located in the resulting channel-like cavities. Upon the transformation a combined tilting of the tetrahedra is observed. A comparison with other phase transitions in ABW-type framework compounds is given. - Graphical abstract: Structural behavior of β-tridymite-type phosphate CsMgPO{sub 4}, considered as potential chemical form for radioactive Cs-source has been studied at near ambient temperatures. A phase transition at (∼−40 °C) has been found and investigated. It has been established that the known orthorhombic RT modification, space group Pnma, adopts a monoclinic cell with space group P2{sub 1}/n at low temperatures. In this paper, we present results of structural analysis of changes accompanying this phase transition and discuss its possible impact on the application properties. - Highlights: • β-Tridymite type phosphate CsMgPO{sub 4} undergoes so called translationengleiche phase transition of index 2 at −40 °C. • The structure

  4. Synthesis and structure of Cs[UO{sub 2}(SeO{sub 4})(OH)] . nH{sub 2}O (n = 1.5 or 1)

    Energy Technology Data Exchange (ETDEWEB)

    Serezhkina, L. B., E-mail: lserezh@ssu.samara.ru [Samara State University (Russian Federation); Peresypkina, E. V.; Virovets, A. V. [Russian Academy of Sciences, Institute of Inorganic Chemistry, Siberian Branch (Russian Federation); Pushkin, D. V.; Verevkin, A. G. [Samara State University (Russian Federation)

    2010-05-15

    The synthesis and single-crystal X-ray diffraction study of Cs[UO{sub 2}(SeO{sub 4})(OH)] . 1.5H{sub 2}O (I) and Cs[UO{sub 2}(SeO{sub 4})(OH)] . H{sub 2}O (II) are performed. Compound I crystallizes in the monoclinic crystal system, a = 7.2142(2) A, b = 14.4942(4) A, c = 8.9270(3) A, {beta} = 112.706(1){sup o}, space group P2{sub 1}/m, Z = 4, and R = 0.0222. Compound II is monoclinic, a = 8.4549(2) A, b = 11.5358(3) A, c = 9.5565(2) A, {beta} = 113.273(1){sup o}, space group P2{sub 1}/c, Z = 4, and R = 0.0219. The main structural units of crystals I and II are [UO{sub 2}(SeO{sub 4})(OH)]{sup -} layers which belong to the AT{sup 3}M{sup 2} crystal chemical group of uranyl complexes (A = UO{sub 2}{sup 2+}, T{sup 3} = SeO{sub 4}{sup 2-}, and M{sup 2} = OH{sup -}). In structure I, johannite-like layers are found. Structure II is a topological isomer of I. The two structures differ in the number of U(VI) atoms bound to the central atom by all bridging ligands.

  5. Two structures of Ag[sub 2[minus]x]V[sub 4]O[sub 11], determined by high resolution electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zandbergen, H.W. (Delft Univ. of Technology, Rotterdamseweg (Netherlands)); Crespi, A.M.; Skarstad, P.M. (Medtronic, Inc., Minneapolis, MN (United States)); Vente, J.F. (Univ. of Leiden (Netherlands))

    1994-05-01

    High resolution microscopy and X-ray powder diffraction have been applied to determine the structure and microstructure of Ag[sub 2[minus]x]V[sub 4]O[sub 11]. This compound adopts two structures. Both structures consist of V[sub 4]O[sub 11] slabs, but they differ in the way these slabs are stacked. One stacking leads to a C-centered monoclinic unit cell (C2/m) with dimensions a = 1.451(1), b = 0.35766(3), c = 0.9564(8) nm, [beta] = 128.74(1)[degrees] (Phase I) which is dominant and the other stacking to a C-centered monoclinic unit cell with dimensions a = 1.53, b = 0.360, c = 0.76 nm, [beta] = 102[degrees] (Phase II). Ion milling leads to a change in the c axis and [beta], which is suggested to be caused by a loss of Ag. Frequent stacking defects occur in the C[sup *] direction due to switching from the Phase I to the Phase II structure and due to (001) twinning.

  6. Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

    Directory of Open Access Journals (Sweden)

    Falko Schmidt

    2017-01-01

    Full Text Available We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3 in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.

  7. Microstructural, structural and optical properties of nanoparticles of PbO-CrO3 pigment synthesized by a soft route

    Directory of Open Access Journals (Sweden)

    V. D. Araújo

    2015-03-01

    Full Text Available PbCrO4 and Pb2CrO5 particles were synthesized by the polymeric precursor method. Structural and microstructural properties of the particles were characterized by scanning electron microscopy with field emission gun, X-ray diffraction, and Raman spectroscopy techniques. The diffuse reflectance technique was employed to study the optical properties in the 400-700 nm range. The optical bandgap of the samples was obtained indirectly. Colorimetric coordinates L*, a*, b* were calculated for the pigment powders as a function of the heat treatment (400-700 ºC. The powders displayed colors ranging from green to red. X-ray diffraction patterns showed the presence of monoclinic PbCrO4 phase in green samples, while red powders had a monoclinic Pb2CrO5 phase structure. The Raman spectra of the PbCrO4 and Pb2CrO5 powders were in good agreement with those reported in the literature. The synthesized compounds can be used as green and red pigments with high thermal stability.

  8. Strontium-copper selenite-chlorides: Synthesis and structural investigation

    Science.gov (United States)

    Berdonosov, Peter S.; Olenev, Andrei V.; Dolgikh, Valery A.

    2009-09-01

    Two new complex selenite-chlorides of strontium and copper Sr 2Cu(SeO 3) 2Cl 2 (I) and SrCu 2(SeO 3) 2Cl 2 (II) were obtained and characterized by X-ray diffraction technique, DTA and IR spectroscopy. Both compounds crystallize in the monoclinic system I: Sp. gr. P2 1/ n, a=5.22996(3) Å, b=6.50528(4) Å, c=12.34518(7) Å, β=91.3643(2)°, Z=2; II: Sp. gr. P2 1, a=7.1630(14) Å, b=7.2070(14) Å, c=8.0430(16) Å, β=95.92(3)°, Z=2. Comparison of the crystal structure of (I) with the structures of Sr 2M(SeO 3) 2Cl 2 ( M=Co, Ni) was performed. The substitution of strontium atom in the structure of (I) by Cu 2+ ion with a 3 d9 Jahn-Teller distorted surrounding leads to the lowering of the structure symmetry and to the appearance of the noncentrosymmetric structure of (II). The noncentrosymmetric character of the structure of (II) was confirmed by SHG signal (1.2 units relative to an α-quartz powder sample).

  9. Syntheses and Structures of Two Copper Compounds Supported by Octamolybdate

    Institute of Scientific and Technical Information of China (English)

    CHEN Shu-Mei; LU Can-Zhong; CHEN Li-Juan; MENG Ze-Rong; ZHAO Zhen-Guo

    2006-01-01

    [{Cu(phen)(DMF)2}2(β-Mo8O26)] 1 (C36H44Cu2Mo8N8O30, Mr = 1963.39, phen =1,10-phenanthroline) and [CuⅠ(phen)2]2[{CuⅠ(phen) } 2Mo8O26] 2 (C72H48Cu4Mo8N12O26, Mr = 2518.90)under solvothermal condition, respectively. Both compounds 1 and 2 are structurally characterized by elemental analyses, IR and single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic system, space group P21/n, with a = 16.3347(13), b = 9.861(1), c = 17.2827(14) (A),β=99.099(4)°, V = 2748.8(3)(A)3, Z = 2, Dc = 2.372 g/cm3, F(000) = 1900 and μ = 2.614 mm-1. X-ray diffraction analysis reveals that compound 1 consists of discrete {[Cu(phen)(DMF)2]2(β-Mo8O26)}clusters constructed from β-[Mo8O26]4- subunits covalently bound to two [Cu(phen)(DMF)2]2-coordination groups. Compound 2 crystallizes in the monoclinic system, space group C2/c, with a =33.1401(9), b=16.4508(5), c=16.2622(4) (A), β=119.2460(10)°, V=7735.7(4)(A)3, Z=4, Dc=2.163 g/cm3, F(000)=4896 and μ=2.413 mm-1. X-ray diffraction analysis reveals that compound 2consists of a centrosymmetric β-octamolybdate-supported complex anion [{Cu(phen)}2Mo8O26] and two bis-phenanthroline Cu(Ⅰ) cations.

  10. Systematic investigation of zinc aminoalkylphosphonates: influence of the alkyl chain lengths on the structure formation.

    Science.gov (United States)

    Schmidt, Corinna; Stock, Norbert

    2012-03-05

    With the high-throughput (HT) methodology, the bifunctional aminoalkylphosphonic acids (AAPA) linker molecules 2-aminoethyl- (AEPA), 3-aminopropyl- (APPA), and 4-aminobutylphosphonic acid (ABPA) [HO(3)P-C(n)H(2n)-NH(2) (n = 2-4)] and zinc nitrate were used to synthesize new metal phosphonates in order to investigate the influence of the alkyl chain length on the structure formation. The systematic investigations led to one known (ZnO(3)PC(2)H(4)NH(2)) and six new compounds: one using AEPA, three using APPA, and two using ABPA. The crystal structures of five compounds were determined by single crystal X-ray diffraction, using X-ray powder diffraction (XRPD) data as well as structure modeling employing force field methods. For compound 1, Zn(O(3)P-C(2)H(4)-NH(3))(NO(3))(H(2)O) (monoclinic, Cc, a = 4.799(1) Å, b = 29.342(6) Å, c = 5.631(1) Å, β = 91.59(3)°, V = 792.7(3) Å(3), Z = 4), and compound 2, Zn(2)(OH)(O(3)P-C(3)H(6)-NH(3))(NO(3)) (monoclinic, P2/c, a = 12.158(2) Å, b = 5.0315(10) Å, c = 13.952(3) Å, β = 113.23(3)°, V = 784.3(3) Å(3), Z = 2), the structures were determined using single crystal X-ray diffraction data. The crystal structures of [Zn(O(3)P-C(3)H(6)-NH(2))]·H(2)O (3) (monoclinic, P2(1)/c, a = 9.094(2) Å, b = 5.0118(7) Å, c = 16.067(4) Å, β = 90.38(2)°, V = 732.3(2) Å(3), Z = 4) and Zn(O(3)P-C(4)H(8)-NH(2)) (5) (monoclinic, P2(1)/c, a = 8.570(7) Å, b = 8.378(4) Å, c = 9.902(6) Å, β = 90.94(5)°, V = 710.9(8) Å(3), Z = 4) were determined using XRPD data. The structural model for compound 6, Zn(O(3)P-C(4)H(8)-NH(3))(NO(3))(H(2)O), was established using lattice parameters from XRPD data and following crystal structure modeling employing force field methods. The structures depend strongly on the alkyl chain length n. For n = 2 and 4 isoreticular compounds are observed, while n = 3 leads to new structures. Larger amounts of all compounds were obtained employing scale-up syntheses in a conventional oven as well as in a microwave

  11. Tungsten Incorporation into Gallium Oxide: Crystal Structure, Surface and Interface Chemistry, Thermal Stability and Interdiffusion

    Energy Technology Data Exchange (ETDEWEB)

    Rubio, E. J.; Mates, T. E.; Manandhar, S.; Nandasiri, M.; Shutthanandan, V.; Ramana, C. V.

    2016-12-01

    Tungsten (W) incorporated gallium oxide (Ga2O3) (GWO) thin films were deposited by radio-frequency magnetron co-sputtering of W-metal and Ga2O3-ceramic targets. Films were produced by varying sputtering power applied to the W-target in order to achieve variable W-content (0-12 at%) into Ga2O3 while substrate temperature was kept constant at 500 °C. Chemical composition, chemical valence states, microstructure and crystal structure of as-deposited and annealed GWO films were evaluated as a function of W-content. The structural and chemical analyses indicate that the samples deposited without any W-incorporation are stoichiometric, nanocrystalline Ga2O3 films, which crystallize in β-phase monoclinic structure. While GWO films also crystallize in monoclinic β-Ga2O3 phase, W-incorporation induces surface amorphization as revealed by structural studies. The chemical valence state of Ga ions probed by X-ray photoelectron spectroscopic (XPS) analyses is characterized by the highest oxidation state i.e., Ga3+. No changes in Ga chemical state are noted for variable W-incorporation in the range of 0-12 at%. Rutherford backscattering spectrometry (RBS) analyses indicate the uniform distribution of W-content in the GWO films. However, XPS analyses indicate the formation of mixed valence states for W ions, which may be responsible for surface amorphization in GWO films. GWO films were stable up to 900 oC, at which point thermally induced secondary phase (W-oxide) formation was observed. A transition to mesoporous structure coupled with W interdiffusion occurs due to thermal annealing as derived from the chemical analyses at the GWO films’ surface as well as depth-profiling towards the GWO-Si interface. A model has been formulated to account for the mechanism of W-incorporation, thermal stability and interdiffusion via pore formation in GWO films.

  12. Synthesis, Character and Crystal Structure of the Complex {Er(DMSO)7} PW12O40

    Institute of Scientific and Technical Information of China (English)

    HAN Qiu-Xia; ZHANG Da-Li; MA Jian-Ru; WANG Jing-Ping; NIU Jing-Yang

    2007-01-01

    The synthesis, X-ray crystal structure, thermal properties and electrochemistry of the new complex formulated as {Er(DMSO)7}PW12O40 are reported. The single-crystal X-ray analysis reveals that the crystal crystallizes in the monoclinic system, space group P21/c with a=11.767(2), b=14.909(3), c=34.905(7)(A), β=98.97(3)°, Mr=3591.33, V=6049(2) (A)3, Dc=3.944g/em3, Z=4, GOOF=1.098, F(000)=6340, R=0.0490 and wR=0.1202. Crystal structure analysis indicates that the Er(Ⅲ) is seven-coordinate with a distorted pentagonal bipyramid and combines to the anion [PW12O40]3- via static electric force.

  13. Synthesis and Crystal Structure of 2-(N-Cyclohexyl)-imino-1,4-succinic Acid Dihydrate

    Institute of Scientific and Technical Information of China (English)

    郭金波; 李森兰; 郁兆莲; 陈庆华

    2005-01-01

    The title compound, 2-(N-cyclohexyl)-imino-1,4-succinic acid dihydrate 4, has been prepared and structurally determined by X-ray diffraction analysis. Crystal data: monoclinic, space group Cc, a = 7.5790(15), b = 24.860(5), c = 7.1394(14)(A), β = 104.23(3)°, V = 1303.9(4) (A)3, C10H21NO6, Mr = 251.28, Z = 4, Dc = 1.280 g/cm3, μ = 0.105 mm-1, F(000) = 544, R = 0.0397 and wR = 0.0918 for 1212 observed reflections with I ≥ 2σ(I). X-ray structure analysis reveals that there exist two intramolecular and six intermolecular hydrogen-bonding interactions in the crystal lattice, which can stabilize the configuration of the α-imino acid dihydrate 4.

  14. Molecular structure of a new chlorinated disinfection by-product in drinking water

    Science.gov (United States)

    Gong, Huijuan; Wang, Huaqin; You, Zhen; Zou, Huixian; Shen, Xing

    2005-06-01

    A new found chlorinated disinfection by-product (DBP) in drinking water was isolated and characterized by MS, FTIR, 1H and 13C NMR spectroscopy. Single crystal X-ray diffraction method was also carried out to determinate the exact structure of the compound. The crystal is of monoclinic, and space group P2 1/ m with a=7.8800(16), b=6.7950(14), c=8.8350(18) Å, β=115.02(3)°, V=428.67(15) Å 3, Z=4, Dc=1.778 g/cm 3, μ=1.028 mm -1 and F(000)=228, R=0.0510 and wR=0.2205 for 982 unique reflections with 918 observed ones [ I>2 σ( I)]. The results confirmed the structure of this compound. It was finally identified as 2,2,4-trichloro-5-methoxy-cyclopent-4-ene-1,3-dione (TCMCD).

  15. Synthesis, crystal and supramolecular structure of rac-N-acetyl-2- thiohydantoin-asparagine

    Directory of Open Access Journals (Sweden)

    Gerzon E. Delgado

    2014-05-01

    Full Text Available The title compound, C7H9N3O3S, also known as rac-N-acetyl-5-propionamide-2-thioxo-imidazolidin-4-one, crystallize in the monoclinic system with space group P21/n (Nº14, Z=4, and unit cell parameters a= 9.338 (7 Å, b= 7.545 (5 Å, c= 13.212 (10 Å, E= 97.10 (2°, V= 932.8 (12 Å3. The acetyl group and the mean plane of the ureido group form an angle of 81.0 (2°. In the supramolecular structure, the molecules are joined by N--H···O hydrogen bonds into cyclic structures with graph-set R2 2(14 and R2 2(16, forming a three-dimensional network.

  16. Study of structural and optical properties of Fe doped CuO nanoparticles

    Science.gov (United States)

    Rani, Poonam; Gupta, Ankita; Kaur, Sarabjeet; Singh, Vishal; Kumar, Sacheen; Kumar, Dinesh

    2016-05-01

    Iron doped Copper oxide nanoparticles were synthesized by the co-precipitation method at different concentration (3%, 6%, 9%) at 300-400° C with Copper Acetate and Ferric Chloride as precursors in presence of Polyethylene Glycol and Sodium Hydroxide as stabilizing agent. Effect of doping on the structural and optical properties is studied. The obtained nanoparticles were characterized by X-Ray Diffraction and UV-Visible Spectroscopy for examining the size and the band gap respectively. The X-Ray Diffraction plots confirmed the monoclinic structure of Copper oxide suggesting the Cu atoms replaced by Fe atoms and no secondary phase was detected. The indirect band gap of Fe doped CuO nanoparticles is 2.4eV and increases to 3.4eV as the concentration of dopant increases. The majority of particle size is in range 8 nm to 35.55 nm investigated by X-ray diffractometer.

  17. Refinement of the twinned structure of cymrite from the Ruby Creek deposit (Alaska)

    Science.gov (United States)

    Bolotina, N. B.; Rastsvetaeva, R. K.; Kashaev, A. A.

    2010-07-01

    The mineral cymrite from the Ruby Creek deposit (Alaska) was reinvestigated by X-ray diffraction in a pseudo-orthorhombic unit cell with a = 5.3350(1) Å, b = 36.9258(8) Å, c = 7.6934(1) Å, β = 90.00(1)°. A twin law corresponding to a sixfold axis was revealed for the first time. The structure was refined in the monoclinic space group P1211 to the R factor of 5.4%. The Al and Si atoms are assumed to be ordered within a double layer. The rotation of the cation sublattice by 60° around the c axis leads to the disorder of the T sites in the crystal structure ( T = Al, Si).

  18. Crystal Structure of D-Valine at the Temperature of 293, 270, 223 and 173K

    Institute of Scientific and Technical Information of China (English)

    WANG Wen-Qing; GONG Yan; WANG Zhe-Ming; YAN Chun-Hua

    2003-01-01

    The crystal structure of D-valine has been determined by Mo-Kα (λ = 0.71073 A) X-ray diffraction method for the first time. It crystallizes in monoclinic, space group P21 (Z = 4) with a = 9.6728(5), b = 5.2722(3), c = 12.0425(8) A, β = 90.750(2)° at 293 K. The asymmetric unit contains two crystallographically independent molecules — A (trans form) and B (gauche I form). They are rotational isomers with two kinds of conformations about the Cα -Cβ bond. The results of measurements of crystal structure at 293, 270, 223 and 173 K show a little change in bond lengths and geometries as a function of temperature. No evidence was obtained for the existence of configuration transformation from D- to L-valine.

  19. Reconciling thermal and structural data from the polymorphic transitions of malonamide

    Energy Technology Data Exchange (ETDEWEB)

    Cheung, Eugene Y. [TransForm Pharmaceuticals, 29 Hartwell Avenue, Lexington, MA 02421 (United States)], E-mail: echeung@its.jnj.com; Peterson, Matthew L. [TransForm Pharmaceuticals, 29 Hartwell Avenue, Lexington, MA 02421 (United States)

    2009-01-15

    Although screening for organic polymorphs has become a hot topic in recent years, polymorph screens continue to be largely based on solution crystallization. Other routes to different crystal forms, such as grinding, annealing, and melt crystallization can also be used to look for polymorphs when chemical stability allows. Thermal analysis is often the first method for identifying polymorphic transitions in solids. However, reconciling the thermal data with the structural data is rarely straightforward without a single crystal X-ray structure. By using differential scanning calorimetry, infrared spectroscopy, and powder X-ray diffraction, the polymorphic transitions of malonamide have now been studied, and two solid state pathways, solid state grinding and annealing, are verified to independently yield the tetragonal polymorph of malonamide from the monoclinic form. In addition, melt recrystallization yields a third polymorph, which has now been confirmed to be the orthorhombic polymorph.

  20. Pressure-induced structures of Si-doped HfO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Fancher, Chris M.; Nelson, Matthew; Jones, Jacob L., E-mail: jacob-jones@ncsu.edu [Department of Materials Science and Engineering, North Carolina State University Raleigh, North Carolina 27695 (United States); Zhao, Lili [Department of Materials Science and Engineering, North Carolina State University Raleigh, North Carolina 27695 (United States); School of Information Science and Technology, Northwest University, Xi' an 710127 (China); Bai, Ligang; Shen, Guoyin [HPCAT, Geophysical Laboratory, Carnegie Institution of Washington, Argonne, Illinois 60439 (United States)

    2015-06-21

    The effect of hydrostatic pressure on the structure of Si-doped HfO{sub 2} (Si:HfO{sub 2}) was studied by using a diamond anvil cell in combination with high-energy X-ray diffraction at a synchrotron source. Diffraction data were measured in situ during compression up to pressures of 31 GPa. Si:HfO{sub 2} with 3, 5, and 9 at. % Si were found to undergo a monoclinic to orthorhombic transition at pressures between 7 and 15 GPa. Whole pattern analysis was carried out using nonpolar (Pbca) and polar (Pca2{sub 1}) crystallographic models to investigate the symmetry of the observed high-pressure orthorhombic phase. Rietveld refinement results cannot discriminate a reliable difference between the Pbca and Pca2{sub 1} structures as they nearly equally model the measured diffraction data. The pressure dependent lattice parameters, relative volume, and spontaneous strain are reported.

  1. Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

    Directory of Open Access Journals (Sweden)

    Ataf A. Altaf

    2015-01-01

    Full Text Available 1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α = γ = 90 and β  ≠ 90 structure with the space group P21/c. The unit cell dimensions are a = 11.5131 (4 Å, b = 9.2355 (3 Å, c = 11.3093 (5 Å, α = 90°, β = 99.569° (2, γ = 90°, V = 1185.78 (8 Å3, and Z = 4. The crystal packing is stabilized by intermolecular (N–H⋯S hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

  2. Structure of Oxide Nanoparticles in Fe-16Cr MA/ODS Ferritic Steel

    Energy Technology Data Exchange (ETDEWEB)

    Hsiung, L; Fluss, M; Kimura, A

    2010-04-06

    Oxide nanoparticles in Fe-16Cr ODS ferritic steel fabricated by mechanical alloying (MA) method have been examined using high-resolution transmission electron microscopy (HRTEM) techniques. A partial crystallization of oxide nanoparticles was frequently observed in as-fabricated ODS steel. The crystal structure of crystalline oxide particles is identified to be mainly Y{sub 4}Al{sub 2}O{sub 9} (YAM) with a monoclinic structure. Large nanoparticles with a diameter larger than 20 nm tend to be incoherent and have a nearly spherical shape, whereas small nanoparticles with a diameter smaller than 10 nm tend to be coherent or semi-coherent and have faceted boundaries. The oxide nanoparticles become fully crystallized after prolonged annealing at 900 C. These results lead us to propose a three-stage formation mechanism of oxide nanoparticles in MA/ODS steels.

  3. Structure of Plastic Crystalline Succinonitrile: High-Resolution in situ Powder Diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Hore, S.; Dinnebier, R; Wen, W; Hanson, J; Maier, J

    2009-01-01

    The temperature dependent (150-290 K) crystal structure of the low-temperature -phase, and high temperature -phase, of succinonitrile has been determined by high resolution in situ powder diffraction. The -phase has a monoclinic unit cell that contains four gauche molecules and belongs to the P21/a space group. The crystal undergoes a reversible first-order phase transition at 233 K into the high temperature -phase. The lattice parameters increase with temperature and the phase transition leads to an abrupt 6.7 % increase in volume. The -phase crystallizes into a bcc-structure that belongs to the space group. The high temperature phase; however, is a highly disordered plastic crystal at room temperature that contains both gauche and trans molecules. The non-linearity in the overall isotropic temperature-factor indicates other possible phase transitions in the temperature range of 233-250 K

  4. Crystal and molecular structure of rubidium peroxodicarbonate Rb2[C2O6].

    Science.gov (United States)

    Dinnebier, Robert E; Vensky, Sascha; Jansen, Martin

    2003-09-22

    We report the crystal structure of rubidium peroxodicarbonate, which was synthesized by electrocrystallization at T=257 K, from laboratory X-ray powder diffraction data. The compound crystallizes in the monoclinic space group P2(1)/c with four formula units per unit cell and cell parameters of a=7.9129(1), b=10.5117(1), c=7.5559(1) A, beta=102.001(1) degrees, and V=614.75(1) A(3). The packing can be considered as a strongly distorted CsCl type of structure. The conformation of the peroxodicarbonate anion was found to be planar (C(2h) symmetry), in contrast to the staggered conformation of the peroxodicarbonate anion in the respective potassium peroxodicarbonate. The different conformation is attributed to packing effects.

  5. Crystallization and Structure Determination of Fac-Triammin-Aquo-Oxalato-Cobalt (III-Nitrate Monohydrate

    Directory of Open Access Journals (Sweden)

    Cristian G. Hrib

    2014-11-01

    Full Text Available The title compound, fac-triammin-aquo-oxalato-cobalt(III-nitrate monohydrate, fac-[Co(NH33(C2O4(H2O]NO3·H2O (2, was prepared according to an original synthetic protocol published exactly 100 years ago by Alfred Werner by dissolving the indigo-blue non-electrolyte complex mer-triammin-chloro-oxalato-cobalt(III, mer-[Co(NH33(C2O4Cl] (1, in boiling half-concentrated nitric acid. Contrary to the literature, it did not crystallize directly from the reaction mixture, but crystallization could be induced by saturating the solution with NaClO4. The structure of 2 has monoclinic (P21/n symmetry. The crystal structure displays an extensive array of N–H···O and O–H···O hydrogen bonding.

  6. Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

    Science.gov (United States)

    Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.; Vohra, Yogesh K.

    2014-10-01

    High pressure structural transition studies have been carried out on rare earth metal gadolinium in a diamond anvil cell at room temperature to 169 GPa. Gadolinium has been compressed to 38% of its initial volume at this pressure. With increasing pressure, a crystal structure sequence of hcp → Sm-type → dhcp → fcc → dfcc → monoclinic has been observed in our studies on gadolinium. The measured equation of state of gadolinium is presented to 169 GPa at ambient temperature. Magnetic ordering temperature of gadolinium has been studied using designer diamond anvils to a pressure of 25 GPa and a temperature of 10 K. The magnetic ordering temperature has been determined from the four-point electrical resistivity measurements carried out on gadolinium. Our experiments show that the magnetic transition temperature decreases with increasing pressure to 19 GPa and then increases when gadolinium is subjected to higher pressures.

  7. Crystal structures and nitrosation reactions of triazido complexes of chromium(III)

    DEFF Research Database (Denmark)

    Døssing, Anders Rørbæk; Kadziola, Anders

    2008-01-01

      The two triazido chromium(III) complexes [Cr(tame)(N3)3]×H2O (1) and [Cr(tacn)(N3)3] (2) (tame  = 1,1,1-tris(aminomethyl)ethane and tacn = 1,4,7-triazacyclononane) have been prepared and characterized by single-crystal X-ray crystallography at 122 K. The crystal structure of 1 is monoclinic......, space group P21/c, with a = 9.2460(9), b = 11.0500(11), c = 13.1980(9) Å, b = 97.244(7)° with four formula units in the cell. The crystal structure of 2 is triclinic, space group P , with a = 7.698(4), b = 8.5800(6), c = 10.236(3) Å, a = 89.497(15), b = 83.70(2), g = 72.83(2)° with two formula units...

  8. Crystal structure determiningof 7-ADCA based on X-raypowder diffraction

    Institute of Scientific and Technical Information of China (English)

    HU Enping; CHENG Qiang; GUO Linghong; LI Hui

    2006-01-01

    Optimum resolution data of X-ray powder diffraction for 7-amino desacetoxy cephalospo- ranic acid(7-ADCA) were collected from an X' Pert Pro MPD diffractometer with the setup of 0.01°/s and 0.01° per step. Indexing to the crystal system and searching space group from the diffraction data were conducted by means of the computational crystallography method. The pilot crystal models of 7-ADCA were then refined by Rietveld method to obtain the exact three-dimensional structure. The results show that the crystal structure of 7-ADCA is monoclinic, space group P21 with unit cell dimensions a=13.50(A) b=6.01(A), c =5.91(A), α=γ=90.00°,β=101.96°, Z=2 and V =469.10(A)3. The fraction coordinate of each atom in the unit cell is well located and reported.

  9. Synthesis and Crystal Structure of 6-Bromo-piperonal-dimethyl-acetal

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The title compound (C10H11BrO4, Mr = 275.10) was synthesized and its crystal structure has been determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/n with a = 7.2960(8), b = 12.209(1), c = 12.568(1)', = 98.120(2)o, = 0.7107(3)', (MoK = 3.700 mm-1, V = 1108.3(2)'3, Z = 4, Dc = 1.649 g/cm3 and F(000) = 552. The structure was solved by direct methods and refined by full-matrix least-squares methods. R = 0.0375 and wR = 0.0864 for 1598 reflections with I >σ2(I). X-ray diffraction reveals that there exist two rings in the molecule, and the dihedral between them is 177.5o.

  10. The crystal structures of potassium and cesium trivanadates

    Science.gov (United States)

    Evans, H.T.; Block, S.

    1966-01-01

    Potassium and cesium trivanadates are monoclinic and isomorphous, space group P21/m, with the following dimensions (Z = 2): KV3O8, a = 7.640 A, b = 8.380 A, c = 4.979 A, ??= 96?? 57???; CsV3O8, a = 8.176 A, b = 8.519 A, c = 4.988 A, ?? = 95?? 32???. The crystal structure of KV3O8 has been determined from hk0, 0kl, and h0l Weissenberg data with an R factor of 0.15. The structure of CsV3O8 has been refined with 1273 hkl Weissenberg data to an R factor of 0.089. The structures consist of corrugated sheets based on a linkage of distorted VO6, octahedra. Two of the vanadium atoms lie in double, square-pyramid groups V2O8, which are linked through opposite basal corners into chains along the b axis. The chains are joined laterally along the c axis into sheets by the third vanadium atom in VO groups, also forming part of a square-pyramid coordination. Various aspects of these structures are compared with other known oxovanadate structures.

  11. Structural characterization of PrVO3 epitaxial thin films

    CERN Document Server

    Copie, O; Boullay, P; Morales, M; Pautrat, A; David, A; Mercey, B; Pravarthana, D; Infante, I C; Janolin, P -E; Prellier, W

    2014-01-01

    Rare earth perovskite oxides constitute a wide family of materials presenting functional proper- ties strongly coupled to their crystalline structure. Here, we report on the experimental results on epitaxial PrVO3 deposited on SrTiO3 single crystal substrates by pulsed laser deposition. By com- bining advanced structural characterization tools, we have observed that the PVO unrelaxed film structure grown on STO, is characterized by two kinds of oriented domains whose epitaxial relations are: (i) PrVO3[110]o//SrTiO3[001]c and PrVO3[001]o//SrTiO3[100]c, (ii) PrVO3[110]o//SrTiO3[001]c and PrVO3[001]o//SrTiO3[010]c. We have also measured reciprocal space maps. From these results, we have determined that the PVO film epitaxy on STO imposes a lowering of the PVO structure symmetry from orthorhombic (Pbnm) to monoclinic (P21/m). We show, the nominal strain induced by the substrate being constant, that the obtained film structure depends on both growth oxygen and temperature. Thus, by finely controlling the depositio...

  12. Crystal structure, hydrogen bonding, and sup 8 sup 1 Br NQR of low-temperature phase of 4-aminopyridinium tetrabromoantimonate (3)

    CERN Document Server

    Hashimoto, M; Fuess, H; Svoboda, I; Ehrenberg, H

    2003-01-01

    The crystal structure of the low-temperature phase (LTP) of the title compound was determined at 220 K (monoclinic, P2 sub 1 sub / sub c). The 4-aminopyridinium cations (4-NH sub 2 C sub 5 H sub 4 NH sup +) were found to be ordered in LTP, while being severely disordered in the room-temperature phase (monoclinic, C2/c). The tetrabromoantimonate anions (SbBr sub 4 sup -) were incorporated into the infinite polyanion chains of irregular SbBr sub 6 octahedra with two-edges sharing. The trans-Br-Sb-Br moiety in the SbBr sub 4 sup - anion was approximately symmetric differing from the asymmetric Br-Sb centre dot centre dot centre dot Br moiety found in LTP of pyridinium tetrabromoantimonate (3). The N-H moieties in both of the pyridine ring and the amino (-NH sub 2) group participate in the formation of N-H centre dot centre dot centre dot Br hydrogen bonds. It was shown that the sup 8 sup 1 Br NQR spectrum of LTP is closely related to the anion structure and the hydrogen bonds. The distinctive anion structures, a...

  13. New insights into the structure, chemistry, and properties of Cu4SnS4

    Science.gov (United States)

    Choudhury, Amitava; Mohapatra, Sudip; Yaghoobnejad Asl, Hooman; Lee, Seng Huat; Hor, Yew San; Medvedeva, Julia E.; McClane, Devon L.; Hilmas, Gregory E.; McGuire, Michael A.; May, Andrew F.; Wang, Hsin; Dash, Shreeram; Welton, Aaron; Boolchand, Punit; Devlin, Kasey P.; Aitken, Jennifer; Herbst-Irmer, Regine; Petříček, Váčlav

    2017-09-01

    The ambient temperature structure of Cu4SnS4 has been revisited and the recently reported low temperature structure has been confirmed from single-crystal X-ray diffraction data. A structural phase transition from a large monoclinic unit cell at low temperature to a smaller orthorhombic unit cell at high temperature has been observed. The room temperature phase exhibited disorder in the two copper sites, which is a different finding from earlier reports. The low temperature monoclinic form crystallizes in P21/c space group, which is isostructural with Cu4GeS4. The phase transition has also been studied with variable temperature powder X-ray diffraction and 119Sn Mössbauer spectroscopy. The Seebeck coefficients and electrical resistivity of polycrystalline Cu4SnS4 are reported from 16 to 400 K on hot pressed pellets. Thermal conductivity measurements at high temperatures, 350 - 750 K exhibited very low thermal conductivities in the range 0.28 - 0.35 W K-1 m-1. In all the transport measurements the phase transition has been observed at around 232 K. Resistivity decreases, while Seebeck coefficient increases after the phase transition during warming up from low to high temperatures. This change in resistivity has been correlated with the results of first-principles electronic band structure calculations using highly-accurate screened-exchange local density approximation. It was found that both the low hole effective mass of 0.63 me for the Γ→Y crystallographic direction and small band gap, 0.49 eV, are likely to contribute to the observed higher conductivity of the orthorhombic phase. Cu4SnS4 is also electrochemically active and shows reversible reaction with lithium between 1.7 and 3.5 volts.

  14. The crystal structures and powder diffraction patterns of the uranium tellurides

    Energy Technology Data Exchange (ETDEWEB)

    Snyder, R.L. (State Univ. of New York, Alfred, NY (USA). Inst. of Ceramic Superconductivity); Nichols, M.C.; Boehme, D.R. (Sandia National Labs., Livermore, CA (USA))

    1990-10-03

    A critical review of all of the reported structures and powder diffraction patterns in the uranium telluride system has been undertaken. Structures that are correct: Cubic -- UTe: no experimental pattern exists. Retain calculated 15--865. Cubic --U{sub 3}Te{sub 4}: retain the poor quality 12--610 but adopt the pattern calculated here. Cubic U{sub 2}Te{sub 3}: no experimental pattern exists. Adopt pattern calculated here. Orthorhombic UTe{sub 2}: Adopt the new pattern of Boehme et al. Monoclinic {alpha}UTe{sub 3} Adopt the new pattern of Boehme et al. Monoclinic {alpha}UTe{sub 3} Adopt the new pattern of Boehme et al. Orthorhombic {beta}UTe{sub 3}: Adopt pattern calculated here. Orthorhombic UTe{sub 5}: Adopt the new pattern of Boehme et al. Structures in need of refinement: Orthorhombic U{sub 2}Te{sub 3}:Adopt pattern calculated here over 34--807. Hexagonal U{sub 7}Te{sub 12}: Adopt pattern calculated here but retain 24--1368. Orthorhombic UTe{sub 1.78}: Adopt pattern calculated here and retain our modified 21--1404 reported for U{sub 4}Te{sub 7}. Orthorhombic UTe{sub 2.5}: Adopt pattern calculated here. Orthorhombic UTe{sub 3.4}: Accept recent pattern of Boehme et al. Phases for which no structures or reliable patterns exist: Orthorhombic U{sub 3}Te{sub 4}: no published pattern. Tetragonal U{sub 3}Te{sub 5}: three patterns 21--1407, 34--766 and 34--896 exit but all are of very poor quality. Phases which probably do not exist: Tetragonal UTe{sub 1.78}, Tetragonal UTe{sub 2}, Cubic UTe{sub 2} U{sub 3}Te{sub 7}(21--1402), U{sub 3}Te{sub 8}(21--1406).

  15. Synthesis and Crystal Structure of Ca(Ⅰ) Complex with One-Dimensional Chain Structure%一维链状铜配合物的合成及结构表征

    Institute of Scientific and Technical Information of China (English)

    徐海军; 李冬平; 李国清

    2009-01-01

    The Copper (Ⅰ) complex [Cu(tpy)(CN)]n [L=4'-(4-cyanophenyl)-2,2' :6',2"-terpyridine] has been synthe-sized by reaction of ligand L with CuCN using solvothermal method and characterized by IR, elemental analysis and X-ray diffraction single-crystal structure analysis. The crystal structure indicates that the complex crystallizes in monoclinic system, space group P21/c with a=0.884 45(18) nm, b=0.819 55(16) nm, c=2.702 90(7) nm, β=102.780 complex has a slightly distorted tetrahedron coordination geometry. Each Cu+ is coordinated with two nitrogen atoms from two pyridine ring of 4'-(4-cyanophenyl)-2,2' :6' ,2"-terpyridine, and then linked by two CN- ligands with neighbor Cu+ forming a zigzag infinite one-dimensional chain structure. CCDC: 686952.

  16. Structural and morphological properties of HfxZr 1-xO2 thin films prepared by Pechini route

    KAUST Repository

    García-Cerda, L. A.

    2010-03-01

    In this study, HfxZr1-xO2 (0 < x < 1) thin films were deposited on silicon wafers using a dip-coating technique and by using a precursor solution prepared by the Pechini route. The effects of annealing temperature on the structure and morphological properties of the proposed films were investigated. HfxZr1-xO2 thin films with 1, 3 and 5 layers were annealed in air for 2 h at 600 and 800 °C and the structural and morphological properties studied by X-ray diffraction (XRD) and scanning electron microscopy (SEM). XRD results show that the films have monoclinic and tetragonal structure depending of the Hf and Zr concentration. SEM photographs show that all films consist of nanocrystalline grains with sizes in the range of 6 - 13 nm. The total film thickness is about 90 nm. © (2010) Trans Tech Publications.

  17. Crystal Structure and Spectroscopic Studies of Bis (morpholine dithiocarbamate) Nickel (II) Complex, Ni (C4H8ONCS2) 2

    Institute of Scientific and Technical Information of China (English)

    PAN,Su(潘苏); PAN,Su; WANG,Ying(王瑛); WANG,Ying

    2001-01-01

    The title compound has been prepared and characterized by EA, IR and TG spectralstudies. The crystal structure of nickel (IⅡ) bis(morpholine dithiocarbamate) Ni(C4HsONC S2)2 is determied by X-ray diffraction methods. It crystal lizes in the monoclinic system, space groun P2n/n, with lat tice parameters a = 0.4288(1), b = 2.0526(4), c = 0.8333(2) nn, β = 97.43(3)°, and Z = 2. In the structure, central Ni atom coordination geometry is slightly distorted square-planar with the four S atoms from two morpholine dithiocarbamate ligands. The four Ni-S bond distancs are in the range of 0.2199(5)0.2201(2) nm. The IR spectral data are in agreement with the structural ones. The TG data indicate that it decomposed completely at the 766.89°C.

  18. Low temperature redetermination of the glycine sodium nitrate structure by using X-ray single crystal diffraction technique

    Energy Technology Data Exchange (ETDEWEB)

    Nichol, G. S. [Department of Chemistry, University of Arizona, 1306 E University Boulevard, P.O. Box 210041, Tuczon, AZ85721 (United States); Hernandez P, J.; Esparza P, H. E. [Centro de Investigacion en Materiales Avanzados S. C., Miguel de Cervantes Saavedra 120, Complejo Industrial Chihuahua, 31109 Chihuahua (Mexico); Pacheco B, M.; Alvarez R, M. E.; Duarte M, A. [Departamento de Fisica, Universidad de Sonora, Blvd. Luis Encinas y Rosales s/n, 83000 Hermosillo, Sonora (Mexico)]. e-mail: alberto.duarte@cimav.edu.mx

    2008-02-15

    The redetermined structure of glycine sodium nitrate, C{sub 2}H{sub 5}N{sub 2}NaO{sub 5}, at 150 K is reported. The compound has an overall polymeric structure whilst the glycine molecule is found in the zwitterionic form. GSN crystals were characterized by XRD powder diffraction, FTIR, UV-VIS, and DTA-TGA techniques. XRD revealed that GSN have a monoclinic structure and space group Cc. Infrared spectra confirmed that the chemical elements and functional groups are present in the crystals and also collaborated the zwitterionic form of molecule. Ultraviolet-Visible spectra showed a wide optical transparent window in the range of 340-1100 nm, which is a desirable characteristic for nonlinear optics applications. DTA-TGA analysis determined that the material is stable up to 198 C. (Author)

  19. The influence of high pressure and high temperature on the structure of ZrO sub 2 nanosolids

    CERN Document Server

    Xu Da Peng; LiuShue; Wang Quan Yong; Su Wen Hui

    2002-01-01

    Using nanoparticles of ZrO sub 2 (disordered structure) prepared by the method of precipitation as starting materials, ZrO sub 2 nanosolids have been synthesized under different pressures and at different temperatures. The x-ray diffraction results show that the crystallization temperature of the nanoparticles and the temperature at which the structural cubic-monoclinic transformation occurs are obviously reduced for the nanosolids synthesized under high pressure. X-ray photoelectron spectroscopy and EPR measurements indicate that there are some Zr sup 3 sup + ions in nanosolids. With increasing pressure, the number of Zr sup 3 sup + ions in the nanosolids essentially does not vary, and yet the content of oxygen ions with unsaturated bonds and dangling bonds in the interfacial region gradually decreases. The effect of synthesis pressure on the structure and interface states is mainly due to the decrease of the interatomic distance and the increasing interdiffusion of atoms in the interface phase.

  20. Beta-alanine-oxalic acid (1:1) hemihydrate crystal: structure, 13C NMR and vibrational properties, protonation character.

    Science.gov (United States)

    Godzisz, D; Ilczyszyn, M; Ilczyszyn, M M

    2003-03-01

    The crystal structure of beta-alanine-oxalic acid (1:1) hemihydrate complex has been reinvestigated by X-ray diffraction method at 293 K. Formation of monoclinic crystal system belonging to C2/c space group and consisting of semi-oxalate chains, diprotonated beta-alanine dimers and water molecules bonded to both these units is confirmed. New results are obtained for distances in the carboxylic groups and hydrogen bonds. These structural observations are used for protonation degree monitoring on the carboxylic oxygen atoms. They are in accordance with our vibrational study. The 13C NMR spectra provide insights into the solid structure of this complex, character of its hydrogen bonds and the beta-alanine protonation.

  1. The pseudosymmetric structure of bis­(pentane-1,5-diaminium) iodide tris­(triiodide)

    Science.gov (United States)

    van Megen, Martin; Reiss, Guido J.

    2012-01-01

    The asymmetric unit of the title compound, [H3N(CH2)5NH3]2I[I3]3 or 2C5H16N2 2+·3I3 −·I−, consists of two crystallographically independent pentane-1,5-diaminium dications and two triiodide anions in general positions besides two additional triiodide and two iodide anions located on twofold axes. The compound crystallizes in the centrosymmetric monoclinic space group P2/n. The structure refinement was handicapped by the pseudosymmetry (pseudo-centering) of the structure and by twinning. The crystal structure is composed of two alternate layers, which differ in their arrangement of the pentane-1,5-diaminium dications and the iodide/triiodide anions and which are connected via weak to medium–strong N—H⋯I hydrogen bonds, constructing a complex hydrogen-bonded network. PMID:22590232

  2. Pressure-induced phase transitions and structural properties of CoF2: An ab-initio molecular dynamics study

    Science.gov (United States)

    Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

    2016-04-01

    The crystal structure of CoF2 was studied theoretically using first-principles density functional theory (DFT) methods within the generalized gradient approximation (GGA) and local density approximation (LDA) under rapid hydrostatic pressure up to 144 GPa. CoF2 undergoes a structural phase transformation from the rutile-type tetragonal parent phase with space group P42/mnm to the CaCl2-type orthorhombic parent phase with space group Pnnm at 64 GPa with GGA and at 96 GPa with LDA methods. Another phase transformation occurs from the CaCl2-type structure to monoclinic parent phase with space group P21/c at 96 GPa with a GGA method. These phase transitions are also studied by enthalpy and total energy calculations. According to these calculations, we obtained the first phase transformation at about 6.5 GPa both GGA and LDA methods and the later phase transformation at about 45 GPa with the GGA method.

  3. Structural study and crystallography of the major compound of anhydrous cement: tri-calcium silicate; Etude structurale et cristallographie du compose majoritaire du ciment anhydre: le silicate tricalcique

    Energy Technology Data Exchange (ETDEWEB)

    Noirfontaine, M.N. de

    2000-01-01

    Anhydrous (Portland) cement is mainly composed of a synthetic material, the clinker, whose major compound is tri-calcium silicate (Ca{sub 3}SiO{sub 5}), often referred as C{sub 3}S with the compact oxides notations, C = CaO et S = SiO{sub 2}. The polymorphism of C{sub 3}S, still not well known, is the main subject of the thesis. Various crystal structures (rhombohedral R, monoclinic M1, M2, M3 and triclinic T1, T2, T3) can be found, depending on temperature and impurities. The only known structures are T1, M1 and M3, involving large unit cells with an orientational disorder of silicate tetrahedra. The single crystal studies exhibit no clear relation between the various polymorphs. Starting from known results from literature single crystal experiments, we establish the metric and structural relations between the different structures. Averaged structures for the T1, M1 and M3 polymorphs are proposed, together with all the matrices of transformation between the unit cells. We also introduce new 1-D, 2-D, and 3-D structural units, which make easier the understanding of the structures of C{sub 3}S, with the result of a better description of the orientational disorder. The effects of impurities on the structure are discussed. In industrial clinkers, impurities stabilize mainly M1 and M3 monoclinic forms. We propose a space group (Pc) and two structural models (a superstructure and an approximate averaged structure) for the M1 form. All the models are validated on synthetic compounds (M3, M2, M1 et T1) and industrial clinkers analysed by X-Ray powder diffraction with Rietveld analysis. (author)

  4. Structural Analysis of Eu2Mn2/3Ta4/3O7 with a Pyrochlore-Related Structure

    Institute of Scientific and Technical Information of China (English)

    Chen Gang(陈刚); Satoh Hirohisa; Kamegashira Naoki

    2004-01-01

    Eu2Mn2/3Ta4/3O7 specimen was synthesized from Eu2O3, MnO and Ta2O5 in a reducing atmosphere. Structure analysis was carried out by Rietveld method from X-ray diffraction data. The X-ray diffraction profile calculated with monoclinic C2/c model was in a good agreement with the observed X-ray diffraction patterns since several small peaks of super lattice could be also assigned with C2/c symmetry in addition to fundamental reflection peaks. Eu2Mn2/3Ta4/3O7 has two kinds of distorted(Mn, Ta)O6 octahedra and HTB layers, which deviates from the regular forms. Europium atoms coordinate to eight or seven oxygen atoms and lead to two kinds of polyhedra, EuO8 and EuO7 in this compound.

  5. Low-dimensional magnetic properties of orthorhombic MnV2O6 : A nonstandard structure stabilized at high pressure

    Science.gov (United States)

    Hneda, M. L.; da Cunha, J. B. M.; Gusmão, M. A.; Neto, S. R. Oliveira; Rodríguez-Carvajal, J.; Isnard, O.

    2017-01-01

    This paper presents the physical properties of a nonstandard orthorhombic form of MnV2O6 , including a comparison with the isostructural orthorhombic niobate MnNb2O6 , and with the usual MnV2O6 monoclinic polymorph. Orthorhombic (P b c n ) MnV2O6 is obtained under extreme conditions of high pressure (6.7 GPa) and high temperature (800 ∘C ). A negative Curie-Weiss temperature θCW is observed, implying dominant antiferromagnetic interactions at high temperatures, in contrast to the positive θCW of the monoclinic form. Specific-heat measurements are reported down to 1.8 K for all three compounds, and corroborate the magnetic-transition temperatures obtained from susceptibility data. Orthorhombic MnV2O6 presents a transition to an ordered antiferromagnetic state at TN=4.7 K. Its magnetic structure, determined by neutron diffraction, is unique among the columbite compounds, being characterized by a commensurate propagation vector k =(0 ,0 ,1/2 ) . It presents antiferromagnetic chains running along the c axis, but with a different spin pattern in comparison to the chains observed in MnNb2O6 . By a comparative discussion of our observations in this three compounds, we are able to highlight the interplay between competing interactions and dimensionality that yield their magnetic properties.

  6. Thermo-stimulated evolution of crystalline structure and dopant distribution in Cu-doped Y-stabilized ZrO2 nanopowders

    Science.gov (United States)

    Korsunska, N.; Polishchuk, Yu; Kladko, V.; Portier, X.; Khomenkova, L.

    2017-03-01

    This work deals with the effect of Cu doping on thermal stability of the structural properties of Y-stabilized ZrO2 nanopowders and dopants’ spatial distribution. The powders were synthesized by a co-precipitation technique, calcinated at T c  =  500–1100 °C during 2 h and studied by x-ray diffraction (XRD) and transmission electron microscopy. Calcination at T c  =  500 °C results in the formation of ZrO2 nanocrystals with tetragonal phase predominantly. The shifts of XRD peak positions of Cu-doped powders to larger angles in comparison with those of Cu-free ones testify to the Cu presence inside nanocrystals. The T c increase results in two main processes: (i) the non-monotonic shift of XRD peak positions and (ii) the phase transformation (tetragonal to cubic and both of them to monoclinic). This observation was explained by, at first, Cu atoms incorporation into the nanocrystal volume from the surface complexes (T c  =  500–700 °C) and then their outward diffusion followed by the formation of crystalline CuO (T c  >  700 °C). Phase transformation sets in at T c  =  700 °C, when monoclinic phase appears. Its contribution rises till T c  =  1000 °C. The mechanism of monoclinic phase formation is supposed to be consisted of the out-diffusion of interstitial Cu ions due to their shift from lattice sites. This promotes an appearance of the channels for Y out-diffusion via cation vacancies and results in phase transformation. The sintering process stimulated by CuO formation is proposed to be responsible for appearance of cubic phase at 1000–1100 °C.

  7. Atomic Structure and Phase Transformations in Pu Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, A J; Cynn, H; Blobaum, K M; Wall, M A; Moore, K T; Evans, W J; Farber, D L; Jeffries, J R; Massalski, T B

    2008-04-28

    Plutonium and plutonium-based alloys containing Al or Ga exhibit numerous phases with crystal structures ranging from simple monoclinic to face-centered cubic. Only recently, however, has there been increased convergence in the actinides community on the details of the equilibrium form of the phase diagrams. Practically speaking, while the phase diagrams that represent the stability of the fcc {delta}-phase field at room temperature are generally applicable, it is also recognized that Pu and its alloys are never truly in thermodynamic equilibrium because of self-irradiation effects, primarily from the alpha decay of Pu isotopes. This article covers past and current research on several properties of Pu and Pu-(Al or Ga) alloys and their connections to the crystal structure and the microstructure. We review the consequences of radioactive decay, the recent advances in understanding the electronic structure, the current research on phase transformations and their relations to phase diagrams and phase stability, the nature of the isothermal martensitic {delta} {yields} {alpha}{prime} transformation, and the pressure-induced transformations in the {delta}-phase alloys. New data are also presented on the structures and phase transformations observed in these materials following the application of pressure, including the formation of transition phases.

  8. Ambazone-lipoic acid salt: Structural and thermal characterization

    Energy Technology Data Exchange (ETDEWEB)

    Kacso, Irina [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath street, 400293 Cluj-Napoca (Romania); Racz, Csaba-Pal; Santa, Szabolcs [Babes-Bolyai' University, Faculty of Chemistry, 11 Arany Janos street, Cluj-Napoca (Romania); Rus, Lucia [' Iuliu Hatieganu' University of Medicine and Pharmacy, Faculty of Pharmacy, 6 Louis Pasteur street, 400349 Cluj-Napoca (Romania); Dadarlat, Dorin; Borodi, Gheorghe [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath street, 400293 Cluj-Napoca (Romania); Bratu, Ioan, E-mail: ibratu@gmail.com [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath street, 400293 Cluj-Napoca (Romania)

    2012-12-20

    Highlights: Black-Right-Pointing-Pointer Salt of Ambazone with lipoic acid obtained by solvent-drop grinding. Black-Right-Pointing-Pointer Ambazone lipoate salt crystallizes in monoclinic system. Black-Right-Pointing-Pointer FTIR data suggest the deprotonation of the lipoic acid. Black-Right-Pointing-Pointer Thermal behaviour different of ambazone salt as compared to the starting compounds. - Abstract: A suitable method for increasing the solubility, dissolution rate and consequently the bioavailability of poor soluble acidic or basic drugs is their salt formation. The aim of this study is to investigate the structural and thermal properties of the compound obtained by solvent drop grinding (SDG) method at room temperature, starting from the 1:1 molar ratios of ambazone (AMB) and {alpha}-lipoic acid (LA). The structural characterization was performed with X-ray powder diffraction (XRPD) and infrared spectroscopy (FTIR). The thermal behaviour of the obtained compound (AMB{center_dot}LA) was investigated by differential scanning calorimetry (DSC) and thermogravimetry (TG). The photopyroelectric calorimetry, in front detection configuration (FPPE), was applied to measure and compare the room temperature values of one dynamic thermal parameter (thermal effusivity) for starting and resulting compounds. Both structural and supporting calorimetric techniques pointed out a salt structure for AMB{center_dot}LA compound as compared to those of the starting materials.

  9. Electronic structure and insulating gap in epitaxial VO2 polymorphs

    Directory of Open Access Journals (Sweden)

    Shinbuhm Lee

    2015-12-01

    Full Text Available Determining the origin of the insulating gap in the monoclinic V O2(M1 is a long-standing issue. The difficulty of this study arises from the simultaneous occurrence of structural and electronic transitions upon thermal cycling. Here, we compare the electronic structure of the M1 phase with that of single crystalline insulating V O2(A and V O2(B thin films to better understand the insulating phase of VO2. As these A and B phases do not undergo a structural transition upon thermal cycling, we comparatively study the origin of the gap opening in the insulating VO2 phases. By x-ray absorption and optical spectroscopy, we find that the shift of unoccupied t2g orbitals away from the Fermi level is a common feature, which plays an important role for the insulating behavior in VO2 polymorphs. The distinct splitting of the half-filled t2g orbital is observed only in the M1 phase, widening the bandgap up to ∼0.6 eV. Our approach of comparing all three insulating VO2 phases provides insight into a better understanding of the electronic structure and the origin of the insulating gap in VO2.

  10. Synthesis and X-ray Crystal Structure of Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,8-di-(1-methylnaphthalene

    Directory of Open Access Journals (Sweden)

    Dean R. Hutchings

    2003-02-01

    Full Text Available The pendant-arm macrocycle, meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,8-di-(1-methylnaphthalene has been synthesized and its single crystal structure determined. The molecule crystallizes in a primitive monoclinic cell, with the space group P21/a (#14. The cell dimensions are a = 10.778(3Å, b = 13.809(3 Å, c = 11.420(2 Å, = 102.49(2°, volume = 1659.5(6 Å3.

  11. Domain structure analysis of Pb(Zn1/3Nb2/3)O3-9%PbTiO3 single crystals using optical second harmonic generation microscopy

    Science.gov (United States)

    Kaneshiro, Junichi; Uesu, Yoshiaki

    2010-11-01

    The domain structures of relaxor-ferroelectric Pb(Zn1/3Nb2/3)O3-9%PbTiO3 (PZN-9PT) single crystals with a morphotropic phase boundary (MPB) composition are observed with a scanning second harmonic generation (SHG) microscope. Three-dimensional domain structures are obtained from sectional SH images along the axial direction. The domain structures are explained well by the strain compatibility theory that is based on the ferroelectric/ferroelastic phase transition of m3¯mFm(p) with the monoclinic space group Pm . The SHG images are divided into several parts, and the light-polarization dependence (PolD) at each site is calculated by minimizing the least-squares errors of the nonlinear susceptibilities. The PolDs are fitted well by theoretical formulas of the SH intensities for the Pm symmetry, and the two-dimensional map of the PolD coincides well with the corresponding SHG image of the domain structures. The monoclinic Pm symmetry at the MPB of PZN-9PT is determined at the optical diffraction limit of 460 nm.

  12. Structural, vibrational, and gasochromic properties of porous WO sub 3 films templated with a sol-gel organic-inorganic hybrid

    CERN Document Server

    Opara-Krasovec, U; Orel, B; Grdadolnik, J; Drazic, G

    2002-01-01

    The structure and the gasochromic properties of sol-gel-derived WO sub 3 films with a monoclinic structure (m-WO sub 3) were studied by focusing attention on the size of the monoclinic grains. The size of the m-WO sub 3 grains is modified by the addition of an organic-inorganic hybrid to the initial peroxopolytungstic acid (W-PTA) sols which are based on chemically bonded poly-(propylene glycol) to triethoxysilane end-capping groups (ICS-PPG). The results obtained with scanning electron microscopy (SEM) and transmission electron microscopy (TEM) show that the heat treatment (500 sup o C) of WO sub 3 /ICS- IPG (0.5, 1, 2, 5, and 10 mol%) composite films results in a change of their morphology, and nanodimensional pores are formed between the grains. High-resolution TEM (HRTEM) analysis revealed the presence of an amorphous phase on the outside of the m-WO sub 3 grains, whereas energy-dispersive x-ray spectra (EDXS) showed that this amorphous phase contained W and Si. Impregnation of the WO sub 3 /ICS-PPG film ...

  13. Synthesis, Crystal and Molecular Structure Studies and DFT Calculations of Phenyl Quinoline-2-Carboxylate and 2-Methoxyphenyl Quinoline-2-Carboxylate; Two New Quinoline-2 Carboxylic Derivatives

    Directory of Open Access Journals (Sweden)

    Edakot Fazal

    2015-02-01

    Full Text Available The crystal and molecular structures of the title compounds, phenyl quinoline-2-carboxylate and 2-methoxyphenyl quinoline-2-carboxylate, two new derivatives of quinolone-2-carboxylic acid, are reported and confirmed by single crystal X-ray diffraction and spectroscopic data. Compound (I, C16H11NO2, crystallizes in the monoclinic space group P21/c, with 8 molecules in the unit cell. The unit cell parameters are a = 14.7910(3 Å; b = 5.76446(12 Å; c = 28.4012(6 Å; β = 99.043(2°; V = 2391.45(9 Å3. Compound (II, C17H13NO5, crystallizes in the monoclinic space group P21/n with 4 molecules in the unit cell. The unit cell parameters are a = 9.6095(3 Å; b = 10.8040(3 Å; c = 13.2427(4 Å; β = 102.012(3°; V = 1344.76(7 Å3. Density functional theory (DFT geometry optimized molecular orbital calculations were performed and frontier molecular orbitals of each compound are displayed. Correlation between the calculated molecular orbital energies (eV for the surfaces of the frontier molecular orbitals to the electronic excitation transitions from the absorption spectra of each compound has been proposed. Additionally, similar correlations observed among six closely related compounds examining small structural differences to their frontier molecular orbital surfaces and from their DFT molecular orbital energies, provide further support for the suggested assignments of the title compounds.

  14. Magnetic field-induced ferroelectric domain structure evolution and magnetoelectric coupling for [110]-oriented PMN-PT/Terfenol-D multiferroic composites

    Science.gov (United States)

    Fang, F.; Jing, W. Q.

    2016-01-01

    Magnetic field-induced polarization rotation and magnetoelectric coupling effects are studied for [110]-oriented (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3/Tb0.3Dy0.7Fe2(PMN-xPT/Terfenol-D) multiferroic composites. Two compositions of the [110]-oriented relaxor ferroelectric single crystals, PMN-28PT and PMN-33PT, are used. In [110]-oriented PMN-28PT, domains of rhombohedral (R) and monoclinic (MB) phases coexist prior to the magnetic loadings. Upon the applied magnetic loadings, phase transition from monoclinic MB to R phase occurs. In [110]-oriented PMN-33PT, domains are initially of mixed orthorhombic (O) and MB phases, and the phase transition from O to MB phase takes place upon the external magnetic loading. Compared to PMN-28PT, the PMN-33PT single crystal exhibits much finer domain boundary structure prior to the magnetic loadings. Upon the magnetic loadings, more domain variants are induced via the phase transition in PMN-33PT than that in PMN-28PT single crystal. The finer domain band structure and more domain variants contribute to stronger piezoelectric activity. As a result, the composite of PMN-33PT/Terfenol-D manifests a stronger ME coupling than PMN-28PT/Terfenol-D composite.

  15. Magnetic field-induced ferroelectric domain structure evolution and magnetoelectric coupling for [110]-oriented PMN-PT/Terfenol-D multiferroic composites

    Directory of Open Access Journals (Sweden)

    F. Fang

    2016-01-01

    Full Text Available Magnetic field-induced polarization rotation and magnetoelectric coupling effects are studied for [110]-oriented (1-xPb(Mg1/3Nb2/3O3-xPbTiO3/Tb0.3Dy0.7Fe2(PMN-xPT/Terfenol-D multiferroic composites. Two compositions of the [110]-oriented relaxor ferroelectric single crystals, PMN-28PT and PMN-33PT, are used. In [110]-oriented PMN-28PT, domains of rhombohedral (R and monoclinic (MB phases coexist prior to the magnetic loadings. Upon the applied magnetic loadings, phase transition from monoclinic MB to R phase occurs. In [110]-oriented PMN-33PT, domains are initially of mixed orthorhombic (O and MB phases, and the phase transition from O to MB phase takes place upon the external magnetic loading. Compared to PMN-28PT, the PMN-33PT single crystal exhibits much finer domain boundary structure prior to the magnetic loadings. Upon the magnetic loadings, more domain variants are induced via the phase transition in PMN-33PT than that in PMN-28PT single crystal. The finer domain band structure and more domain variants contribute to stronger piezoelectric activity. As a result, the composite of PMN-33PT/Terfenol-D manifests a stronger ME coupling than PMN-28PT/Terfenol-D composite.

  16. Studies and correlation among the structural, electrical and gas response properties of aerosol spray deposited self assembled nanocrystalline CuO

    Science.gov (United States)

    Singh, Iqbal; Bedi, R. K.

    2011-06-01

    Nanostructured CuO films have been grown on to the glass substrate by varying the deposition time from 10 to 30 min and substrate temperature from 300 to 400 °C by a simple ultrasonic spray pyrolysis technique, using aqueous a cupric nitrate solution as precursor. The effect of the substrate temperature on the textural, structural, electrical, and gas sensing properties of CuO films was studied and correlated. Thermal analysis of the dried precursor shows the elimination of physisorbed and chemisorbed water. It suggests the formation of CuO phase on substrate at temperature of 300 °C. X-ray diffractograms of the films indicate the formation of polycrystalline monoclinic CuO having monoclinic with crystallite size around 18 nm. The texture coefficient finds the (0 0 2) plane as the preferred orientation in films. The microstrain and dislocation densities have been calculated and found to decreases with increase in substrate temperature. The scanning electron micrographs indicate the formation of trapezium like facet structures on the film surface. AFM analysis shows uniform deposition of the CuO film over the entire substrate surface. Observations reveal that the film deposited at 300 °C show comparatively higher activation energy and appreciable response to ammonia at room temperature. The use of aqueous cupric nitrate as precursor results in the deposition of single phase copper oxide films.

  17. Structural cladding /clad structures:

    DEFF Research Database (Denmark)

    Beim, Anne

    2013-01-01

    tendencies, which can be traced in the use of materials, the structural features and the construction details of building systems in selected architectural works. With a particular focus at heavy constructions made of solid wood and masonry, and light weight constructions made of wooden frame structures...... do we see limitations of tectonic maneuver; how does the performative logic challenge the heavy building constructions....

  18. Crystal structure determination of Jatrorrhizine chloride

    Institute of Scientific and Technical Information of China (English)

    LEI XianRong; YANG JianHua; LIN Xiang; DAI Qin; CHENG Qiang; GUO LingHong; LI Hui

    2009-01-01

    Optimum resolution data of powder X-ray diffraction (PXRD) for Jatrorrhizine (Jat) were collected by an X' Pert Pro MPD diffractometer with an X'celerator detector under the stepwise scanning condition as 8.255 ms and 0.00836°per step,2θrange of 50°-80° and total scanning period of 8-10 min. Indexing of the crystal system and a search of the space group from the powder X-ray diffraction data were conducted by the computational crystallography method. The pilot crystal models of Jat were globally optimized with Monte Carlo method and then refined with the Rietveld method. In parallel with PXRD test,single crystals of Jat were cultured in an aqueous solution by a slow-decreasing temperature method,then its crystal structure was determined by single crystal X-ray diffraction (SCXRD). Both crystal structures from PXRD and SCXRD are identical. The results show that the crystal structure of Jat belongs to a monoclinic system and the space group P21/c. The parameters of cell dimensions from PXRD are a=7.69(A),b= 12.55(A),c=20.89(A),β=106.53°,Z=4,and V=1933.4(A)3,meanwhile the parameters from SCXRD are a=7.72(A),b=12.61(A),c=20.99(A),β=106.38°,Z=4,and V=1961.3(A)3.

  19. Synthesis of novel perovskite crystal structure phase of strontium doped rare earth manganites using sol gel method

    Energy Technology Data Exchange (ETDEWEB)

    Abdel-Latif, I.A. [Physics Department, College of Science, Najran University, P.O. 1988, Najran (Saudi Arabia); Reactor Physics Department, NRC, Atomic Energy Authority, Abou Zabaal, P.O. 13759, Cairo (Egypt); Ismail, Adel A., E-mail: adelali141@yahoo.com [Advanced Materials and Nano-Research Centre, Najran University, P.O. Box 1988, Najran 11001 (Saudi Arabia); Central Metallurgical Research & Development Institute (CMRDI), Helwan 11421, Cairo (Egypt); Bouzid, Houcine [Advanced Materials and Nano-Research Centre, Najran University, P.O. Box 1988, Najran 11001 (Saudi Arabia); Al-Hajry, A. [Physics Department, College of Science, Najran University, P.O. 1988, Najran (Saudi Arabia); Advanced Materials and Nano-Research Centre, Najran University, P.O. Box 1988, Najran 11001 (Saudi Arabia)

    2015-11-01

    In the present work, polycrystalline perovskites of R{sub 0.6}Sr{sub 0.4}MnO{sub 3} nanocomposites (R=La, Nd, or Sm) were synthesized using the sol–gel method in the presence of citric acid and polyethylene glycol as chelating and structure directing agents respectively. The synthesized gel was calcined at 800 °C for 5 h. The XRD revealed that the obtained nanocrystalline R{sub 0.6}Sr{sub 0.4}MnO{sub 3} is monoclinic crystal structure of space group (I2/a). TEM images showed that the prepared perovskites are homogeneous and uniform with particle sizes in a range 20–40 nm and the HR-TEM images and lattice fringes displayed the monoclinic structure. IV measurements showed that Nd{sub 0.6}Sr{sub 0.4}MnO{sub 3} has semiconducting properties at room temperature. With applying low magnetic field, a transition from semiconductor behavior to Ohmic resistivity was observed. The static resistance of Nd{sub 0.6}Sr{sub 0.4}MnO{sub 3} was calculated to be ~2.985 TΩ for semiconductor phase and the resistance increased 1000 times that gives rise to negative magnetoresistance (MR). The value of MR of Nd{sub 0.6}Sr{sub 0.4}MnO{sub 3} equals to 99.84%, which leads to the use of these materials in fabrication of magnetic devices in the industrial scale. - Highlights: • Polycrystalline perovskites of R{sub 0.6}Sr{sub 0.4}MnO{sub 3} were synthesized using the sol–gel method. • The XRD analysis showed the prepared perovskites are monoclinic crystal structure. • The prepared perovskites are homogeneous and uniform with particles size (20–40 nm). • IV measurements displayed that Nd{sub 0.6}Sr{sub 0.4}MnO{sub 3} has semiconducting properties. • The value of MR equals to 99.84% in Nd{sub 0.6}Sr{sub 0.4}MnO{sub 3}.

  20. Interplay between charge order, ferroelectricity, and ferroelasticity: tungsten bronze structures as a playground for multiferroicity.

    Science.gov (United States)

    Yamauchi, Kunihiko; Picozzi, Silvia

    2010-09-03

    Charge order is proposed as a driving force behind ferroelectricity in iron fluoride K(0.6)Fe(0.6)(II)Fe(0.4)(III)F(3). By means of density functional theory, we propose several noncentrosymmetric d(5)/d(6) charge-ordering patterns, each giving rise to polarization with different direction and magnitude. Accordingly, we introduce the concept of "ferroelectric anisotropy" (peculiar to improper ferroelectrics with polarization induced by electronic degrees of freedom), denoting the small energy difference between competing charge-ordered states. Moreover, we suggest a novel type of charge-order-induced ferroelasticity: a monoclinic distortion is induced by a specific charge-ordering pattern, which, in turn, determines the direction of polarization. K(0.6)Fe(0.6)(II)Fe(0.4)(III)F(3) therefore emerges as a prototypical compound, in which the intimately coupled electronic and structural degrees of freedom result in a peculiar multiferroicity.

  1. Phase transition, structure and shape memory effect of Ni47Ti43Hf10 alloy

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A Ni47Ti43Hf10 high temperature shape memory alloy is fabricated. The martensitic transformation temperature (TT) is obtained by differential scanning calorimetry and four-probe electrical resistivity measurements. The effect of thermal cycling is investigated and it is found that the TT tends to be stable quickly, which is of benefit to practical applications. The martensite structure is determined to be B19′ monoclinic by X-ray diffraction and transmission electron microscopy. One-way and two-way (which is seldom reported before) shape memory properties are studied by tensile and bending tests. The cycling number of two-way shape memory effect is tested for more than 20000 times.

  2. Crystal Structure of a Nickel(Ⅱ) Complex with Asymmetric L-Histidine Ligand

    Institute of Scientific and Technical Information of China (English)

    JIN Yi; CHE Yun-Xia; ZHENG Ji-Min

    2006-01-01

    A novel nickel(Ⅱ) complex with L-histidine has been synthesized and solved by single-crystal X-ray diffraction analysis at physiological pH. The title complex (C7H16NiN4O6S, Mr= 343.01) crystallizes in monoclinic, space group P21 with a = 7.2194(7), b = 7.5968(7), c =12.2797(11) (A), β = 93.3110(10)°, V = 672.35(11) (A)3, Z = 2, Dc= 1.694 g/cm3, F(000) = 356,μ(MoKα) = 1.626 mm-1, T = 293(2) K, the final R = 0.0184 and wR = 0.0426 for 2207 observed reflections with I > 2σ(Ⅰ). The complex provides insights into a possible structural arrangement between nickel (Ⅱ) and L-histidine which may be physiologically important and abundantly present in biological systems.

  3. Bis-methyl imidazolium methylidene bis(trifluoromethanesulfonyl)imide, crystal structure, thermal and dielectric studies

    Indian Academy of Sciences (India)

    BOUMEDIENE HADDAD; TAQIYEDDINE MOUMENE; DIDIER VILLEMIN; JEAN-FRANÇOIS LOHIER; EL-HABIB BELARBI

    2016-06-01

    A new geminal di-cationic ionic liquid (IL) containing a central cationic unit methylidene capped by a basic functionality (imidazole) is synthesized. The compound was characterized by means of ${}^1$H, ${}^13$C, ${}^19$F NMR, IR and Raman spectroscopies and its crystal structure is confirmed by single crystal X-ray diffraction method. The X-ray studies on ([M(CH$_2$)IM$^{2+}$][2NTf$^−_2$ ]) show that it crystallizes in monoclinic system with space group:P 21/c. Thermal properties were investigated in the temperature range from 0 to 400$^{\\circ}$C by using differential thermal (DTA) and thermogravimetric (TGA) analyses. The frequency-dependent electrical data are discussed using complexdielectric permittivity in the frequency range of ($10^{−2}–10^6$ Hz) and in the temperature range of $−50–20^{\\circ}$C. The outstanding dielectric and thermal properties make this IL as promising candidate for electrochemical devices.

  4. Synthesis and Crystal Structure of a Novel Polymer Copper(Ⅱ) Complex

    Institute of Scientific and Technical Information of China (English)

    王军; 卑凤利; 李人宇; 杨绪杰; 陆路德; 汪信

    2003-01-01

    A novel chain complex was synthesized and its crystal structure has been deter- mined by X-ray diffraction technique. It was found that the local coordination geometry around Cu(Ⅱ) is a distorted tetrahedron and C14H9CuNO3@CH3OH is bridged by the carboxylate oxygen atom to form an infinite one-dimensional linear chain. The hydrogen bond exists between O(1) and solvate molecule O(4). The crystal belongs to monoclinic, space group P21 with a = 9.6650(19), b = 7.1280(14), c = 9.925(2)(A°),β= 98.39(3)°, V = 676.4(2)(A°)3, Z = 2, F(000) = 342 and μ(MoKα) = 1.629 mm-1 .

  5. Synthesis and Crystal Structure of 2-Amino-4-chloro-5-(4'-methylbenzyl)-6-methylpyrimidine

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The title compound 2-amino-4-chloro-5-(4'-methylbenzyl)-6-methylpyrimidine (C26H28Cl2N6, Mr= 495.44) has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 14.892(7), b = 6.129(3), c = 14.889(7) (A), β= 109.795(8)°, V= 1278.7(10) (A)3, Z = 2, F(000) = 520, Dc = 1.287 g/cm3, μ= 0.280 mm-1, the final R = 0.0577 and wR = 0.1589 for 1357 observed reflections with Ⅰ>2σ(Ⅰ). A total of 6091 reflections were collected, of which 2257 were independent (Rint = 0.033). The X-ray analysis reveals that the chlorine atom and methyl of the title compound are disordered.

  6. Synthesis and Properties of Layered-Structured Mn5O8 Nanorods

    DEFF Research Database (Denmark)

    Gao, Tao; Norby, Poul; Krumeich, Frank

    2010-01-01

    Mn5O8 nanorods were prepared by a topotactic conversion of γ-MnOOH nanorod precursors in nitrogen at 400 °C. The as-prepared Mn5O8 nanorods crystallized in a monoclinic structure (space group C2/m) with unit cell dimensions a = 10.3784(2) Å, b = 5.7337(7) Å, c = 4.8668(6) Å, and β = 109.491(6)°, ...... transition at about 133 K. The decreased Nel temperature of the Mn5O8 nanorods suggested the possible presence of the finite size effect, which accounted also for the red-shift of the corresponding Raman bands in comparison with those of the bulk counterparts....

  7. Synthesis and Crystal Structure of 3,4-Bis(azidoacetamino) furazan

    Institute of Scientific and Technical Information of China (English)

    李战雄; 唐松青; 刘金涛; 孙杰

    2003-01-01

    3,4-Bis(azidoacetamino)furazan (DAZAF) was synthesized and characterized by elemental analysis, IR, 1H NMR and MS as an energetic compound. The crystal structure of the title compound was determined by single-crystal X-ray diffraction with the following data: C6H6N10O3, monoclinic, P21/n, Z = 4, a = 8.402(3), b = 15.146(3), c = 9.247(3) A。, β = 111.09(2)o, V = 1098.0(6) A。3, Mr = 266.18, Dc = 1.610 g/cm3, F(000) = 544, μ =1.34 cm-1, R = 0.037 and wR = 0.044 for 2136 observed reflections (I > 2σ(I)). Intra- and inter-molecular hydrogen bonds were identified between the O and H atoms of two intramolecular acetylamino groups and two intermolecular acetylamino groups, respectively.

  8. Crystal Structure of Lithium Yttrium Borate LiY6O5(BO3)3

    Institute of Scientific and Technical Information of China (English)

    GAO Jian-Hua

    2006-01-01

    Single crystals of LiY6O5(BO3)3 were obtained by the flux method and its structure was determined by a four-circle automatic diffractometer with a MoKa radiation. It crystallizes in monoclinic, space group P21/n with a = 8.330(3), b = 15.444(4), c = 8.780(3) (A), β = 91.85(3)°, V =1129.0(6) (A)3, Z = 4, Mr= 796.83, F(000) = 1456, μ = 30.567 mm-1, Dc = 4.688 g/cm3, the final R =0.0722 and wR = 0.1304. It exhibits a three-dimensional framework of yttrium-oxygen polyhedra interconnected by common edges and corners. B and Li atoms are located in the planes and cavities formed by oxygen atoms, respectively.

  9. Compressibility and Structural Properties of Jadeite, NaAlSi2O6 at High Pressure

    Institute of Scientific and Technical Information of China (English)

    Xiuling Wu; Xiaoyu Fan; Fei Qin; Dawei Meng; Xiaoling Zhang; Long Chen; Weiping Liu; Jianping Zheng

    2013-01-01

    The structural properties of jadeite at high pressures (0.000 1-30 GPa) are investigated using plane-wave pseudopotential density functional theory method.As a function of pressure,the monoclinic cell parameters were calculated and the compressibility coefficients are 0.0026,0.0023 and 0.0026 GPa-1,respectively.The bond length,bond angle and distortion variation were studied in order to obtain the information of polyhedral compression.The pressure-volume equation of state was considered in order to obtain the bulk modulus K0.Comparison between the calculated K0 values and the experimental data suggested that the model provides reasonable insights into crystallographic and physical properties of jadeite.

  10. Structural Characterization and Infrared and Electrical Properties of the New Inorganic-Organic Hybrid Compound

    Directory of Open Access Journals (Sweden)

    A. Oueslati

    2013-01-01

    Full Text Available New inorganic-organic hybrid [(C3H74N]2Hg2Cl6 compound was obtained and characterised by single-crystal X-ray diffraction, infrared, and impedance spectroscopy. The latter crystallizes in the monoclinic system (space group C 2/c, with the following unit cell dimensions: (1 Å, (6 Å, (2 Å, and (2. Besides, its structure was solved using 84860 independent reflections leading to . Electrical properties of the material were studied using impedance spectroscopic technique at different temperatures in the frequency range of 209 Hz to 5 MHz. Detailed analysis of the impedance spectrum suggested that the electrical properties of the material are strongly temperature-dependent. The Nyquist plots clearly showed the presence of bulk and grain boundary effect in the compound.

  11. Growth and structure of a new photonic crystal: Chlorine substituted chalcone

    Energy Technology Data Exchange (ETDEWEB)

    Sarveshwara, H. P., E-mail: sarvesh.heggadde@gmail.com; Menezes, Anthoni Praveen [Department of Physics, Mangalore Institute Of Technology And Engineering (MITE), Moodabidri-574225 (India); Raghavendra, S.; Dharmaprakash, S. M. [Department of Studies in Physics, Mangalore University, Mangalore -575199 (India); A, Jayarama [Department of Physics, Sadguru Swami Nithyananda Institute of Technology (SSNIT), Kanhangad 671315 (India)

    2015-06-24

    A new organic photonic material 3-(2, 4-dichlorophenyl)-1-(2,5-dimethylthiophen-3-yl)propan-1-one(DMTP) has been synthesized and crystallised in acetone solution. The functional groups present in the new material were identified by FTIR spectroscopy. The material is optically transparent in the wavelength range of 400–1100 nm. The crystal structure of DMTP was determined by single crystal X-ray diffraction. The title compound crystallizes in monoclinic system with a centrosymmetric space group P2{sub 1}/c. The Z-scan study revealed that the optical limiting property exhibited by the DMTP molecule is based on the reverse saturable absorption phenomena.

  12. Optical, structural and morphological properties of zirconia nanoparticles prepared by laser ablation in liquids

    Energy Technology Data Exchange (ETDEWEB)

    Borodina, T I; Val' yano, G E; Gololobova, O A; Karpukhin, V T; Malikov, M M; Strikanov, D A [Joint Institute for High Temperatutes, Russian Academy of Sciences (Russian Federation)

    2014-09-30

    Absorption, fluorescence and Raman spectra, the structural composition and morphology of zirconia nanoparticles synthesised via the laser ablation of a metal in water and aqueous solutions of the sodium dodecyl sulphate (SDS) surfactant have been studied using absorption spectroscopy, Raman spectroscopy, X-ray diffraction and scanning electron microscopy. The results demonstrate that, exposing zirconium to intense nanosecond laser pulses at a high repetition rate in these liquids, one can obtain stable cubic, tetragonal and monoclinic crystalline phases of nanozirconia with a particle size in the range 40 – 100 nm and a Zr – SDS organic – inorganic composite. The absorption and fluorescence of the synthesised zirconia strongly depend on the SDS concentration in the starting solution. The gas – vapour bubbles forming during ablation are shown to serve as templates for the formation of hollow nanoand microstructures. (nanostructures)

  13. LuF[SeO3]: the structural chameleon of lanthanoid fluoride oxoselenates(IV).

    Science.gov (United States)

    Lipp, Christian; Dinnebier, Robert E; Schleid, Thomas

    2013-10-07

    LuF[SeO3] is a compound that can easily be obtained by a solid-state reaction of Lu2O3, LuF3, and SeO2 with CsBr as the fluxing agent. The outstanding property of LuF[SeO3] is the appearance of two phase transitions within a range of less than 200 K. With an increase in the coordination number for Lu(3+) from 7 to 8, the triclinic room-temperature modification changes at temperatures below -40 °C to the monoclinic low-temperature or high-pressure phase of LuF[SeO3]. At the same time, room-temperature modification retains the structure but gains higher symmetry at the second phase transition of around +110 °C. This second transition can even be observed under a microscope using polarized light to see twinning lamellae disappear and reappear during this reversible process.

  14. Synthesis and Structure of Bis-(o-vanillin)di-pyridine Nickel(Ⅱ)-pyridine Dihydrate

    Institute of Scientific and Technical Information of China (English)

    孙命; 王瑾玲; 段月琴; 缪方明; 翁林红; 冷雪冰

    2001-01-01

    The structure of the complex bis-(o-vanillin)di-pyridine nickel(Ⅱ)([ Ni X-ray analysis.The crystal data are as follows: Monoclinic,P21/n,a=12.273(1),b=17.4700.674mm-1,F(000)=1328,final R=0.0428,Rw=0.1228 for 4528 observable reflections with I≥2σ(Ⅰ).The Nickel(Ⅱ)atom in the complex has a slightly distorted octahedral coordination geometr y and is six-coordinated by four O atoms from two O-Vanillin ligands and two N atoms from two pyridines.In the crystal,the Ni(Ⅱ)-complex and water molecules are linked through a network of hydrogen bonds.

  15. Crystal structure of 5-benzene sulphonamido 3-phenyl 1,2,4-triazole

    Energy Technology Data Exchange (ETDEWEB)

    Nag, D.G.; Guha, S.

    1986-01-01

    C/sub 14/H/sub 12/N/sub 4/O/sub 2/S, monoclinic, P2/sub 1/n, a = 14.55(3), b = 5.87(1), C = 16.42(3) A, ..beta.. = 99.6(3)/sup 0/, V = 1382.8 A/sup 3/, Z = 4, D/sub m/ = 1.46 (flotation), D/sub x/ = 1.44 g cm/sup -3/, ..mu..(CuK..cap alpha..) = 21.5 cm/sup -1/, m.p. = 267/sup 0/C. The structure was solved by Patterson and Fourier syntheses, and refined by least-squares calculations to R = 0.108 for 2196 visually estimated reflections. There is evidence of percolation of aromaticity of the triazole group to the side groups. The sulphonamide group is arranged in a slightly distorted tetrahedral configuration with the two oxygen atoms in the cis form.

  16. Structure of cis-1-([4-(1-imidazolylmethyl)cyclohexyl]methyl)imidazole- succinic acid complex.

    Science.gov (United States)

    Van Roey, P; Bullion, K A; Osawa, Y; Bowman, R M; Braun, D G

    1991-05-15

    CGS 14796C, C14H20N4.C4H6O4, Mr = 362.43, monoclinic, C2/c, a = 28.148 (4), b = 9.722 (1), c = 19.200 (2) A, beta = 133.06 (1) degree, V = 3838.88 A3, Z = 8, Dx = 1.26 Mg m-3, lambda (Cu K alpha) = 1.5418 A, mu 0.702 mm-1, F(000) = 1552, T = 294 K, R = 0.075 for all 3285 reflections. The structure is composed of linear chains of alternating CGS 14796C and succinic acid molecules. The CGS 14796C molecule is in an extended conformation.

  17. Vibrational, structural and electronic study of a pyridinium salt assisted by SXRD studies and DFT calculations

    Science.gov (United States)

    Labra-Vázquez, Pablo; Palma-Contreras, Miguel; Santillan, Rosa; Farfán, Norberto

    2017-03-01

    The molecular structure of 1-[2-oxo-2-(2-pyridinyl)ethyl]pyridinium iodide (C12H11IN2O) is discussed using an experimental (FT-IR/ATR, NMR, SXRD) and theoretical (DFT, B3LYP/6-311G**) approach. Compound 2 crystallized in the monoclinic P21/c space group with 4 molecules per unit cell and unit cell dimensions a = 7.5629 Å (3), b = 21.5694 Å (7), c = 7.8166 Å (3). The crystal packing is governed by ion-dipole contacts and π-π stacking. High electrostatic potential at the ethanone hydrogens was derived from DFT calculations, further explaining the acidity and reactivity of the molecule as a Michael donor.

  18. Structural and spectroscopic studies of a new 2-naphthylmethyl ester of lasalocid acid

    Science.gov (United States)

    Huczyński, Adam; Paluch, Izabela; Ratajczak-Sitarz, Małgorzata; Katrusiak, Andrzej; Brzezinski, Bogumil; Bartl, Franz

    2009-01-01

    A new lasalocid 2-naphthylmethyl ester (NAFB) has been synthesised and studied by X-ray, 1H NMR, 13C NMR, FT-IR, UV-vis, fluorescence-spectroscopy as well as by the PM5 semiempirical method. The crystals of NAFB are monoclinic, space group P2 1 with a = 10.120(2) Å, b = 18.245(3) Å, c = 12.354(3) Å, β = 109.65(3)˚ and Z = 2. The molecular conformation of NAFB in the solid state is stabilized by three intramolecular hydrogen bonds, and no intermolecular H-bonds are formed. The FT-IR spectrum of NAFB in chloroform indicates equilibrium between two NAFB conformers. In the first conformer the keto group forms an intramolecular hydrogen bond, while in the second one this group is not involved in any hydrogen bonds. The two structures of NAFB are calculated by the PM5 method and discussed in detail.

  19. Synthesis and Crystal Structure of a 3-Arylamino-3-Deoxy Sugar Derivative

    Institute of Scientific and Technical Information of China (English)

    JI Xiao-Ming; SUN He-Ping; MO Juan; LIU Hong-Min

    2006-01-01

    3-Deoxy-3-(p-fluorine-phenylamino)-l,2-O-isopropylidene-α-D-ribofuranose 3 was synthesized and characterized by IR, NMR and HRMS, and its crystal structure was determined by X-ray diffraction analysis. Crystal data for 3: monoclinic, space group P21, a = 7.0403(14), b =6.7780(4), c = 14.932(3) (A), β = 94.74(3)°, C14H18FNO4, Mr = 283.29, V= 710.1(2)(A)3, Z = 2, Dc =1.325 g/cm3, μ=0.105 mm-1, F(000)=300, the final R=0.0468 and wR=0.0926 for 1969observed reflections (I> 2σ(I)). Two intermolecular hydrogen bonds are observed. The absolute configuration of this molecule was confirmed by comparison with that of the original material.

  20. Structure of ent-15-hydroxy-kaur-16-en-19-oic acid

    Directory of Open Access Journals (Sweden)

    Julia Bruno-Colmenarez

    2011-10-01

    Full Text Available Ent-15α-hydroxy-kaur-16-en-19-oic acid, C20H30O3, isolated from the leaves of Coespeletia moritziana, is reported in this work. This compound crystallizes in the monoclinic system, space group C2 and unit cell parameters a=19.7509 (5, b=10.5126 (3, c=8.8020 (3 Å, β=93.722(2° and V= 1823.73(9 Å3. The structure consists of three six-membered rings, labeled A, B, and C and a five-membered ring, called ring D. Additionally, this compound shows 7 chiral atoms whose configuration, obtained by anomalous dispersion, is represented by R-C4, S-C5, R-C8, S-C9, S-C10, R-C13 and R-C15.

  1. Tetraphenylphosphonium allyldithiocarbimates derived from Morita-Baylis-Hillman adducts: Synthesis, characterization, crystal structure and antifungal activity

    Science.gov (United States)

    Tavares, Eder C.; Rubinger, Mayura M. M.; Filho, Eclair V.; Oliveira, Marcelo R. L.; Piló-Veloso, Dorila; Ellena, Javier; Guilardi, Silvana; Souza, Rafael A. C.; Zambolim, Laércio

    2016-02-01

    Botrytis blight is a very destructive disease caused by Botrytis spp., infecting flowers, trees, vegetables and fruits. Twelve new compounds were prepared by the reaction of potassium N-aryl-sulfonyldithiocarbimates with Morita-Baylis-Hillman derivatives bearing phenyl and furyl groups. These are the first examples of allyldithiocarbimate anions and were isolated as tetraphenylphosphonium salts. The new compounds were characterized by HRMS, NMR and Infrared spectroscopy. Further, the structures of three allyldithiocarbimates were determined by single crystal X-ray diffraction. The compounds are isostructural and crystallize in the space group P21/c of the monoclinic system, and the allyldithiocarbimate anions present Z configuration. All the compounds were active against Botrytis cinerea. The best results were achieved with the tetraphenylphosphonium (Z)-3-(furan-2-yl)-2-(methoxycarbonyl)allyl-(4-chlorophenylsulfonyl)dithiocarbimate (IC50 38 μM).

  2. Ab initio electronic band structure study of III-VI layered semiconductors

    Science.gov (United States)

    Olguín, Daniel; Rubio-Ponce, Alberto; Cantarero, Andrés

    2013-08-01

    We present a total energy study of the electronic properties of the rhombohedral γ-InSe, hexagonal ɛ-GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential.

  3. SYNTHESIS, THERMAL STUDIES AND CRYSTAL STRUCTURE OF 4-AMINOPYRIDINIUM SEMI-OXALATE HEMIHYDRATE

    Directory of Open Access Journals (Sweden)

    CECILIA CHACÓN

    2017-06-01

    Full Text Available The title compound has been synthesized by grinding in an agate mortar. Its structure was characterized by TGA-DSC studies and single-crystal X-ray diffraction. This compound crystallize in the monoclinic system with space group C2/c, Z = 4, and unit cell parameters a = 16.109(2 Å, b = 5.748(7 Å, c = 20.580(3 Å, β = 107.36(1°. The salt, C2HO4-.C5H7N+.0.5 H2O, is an ionic ensemble assisted by hydrogen bonds established between 4-aminopyridinium cations, oxalate anions and water molecules. The three components thus construct a supramolecular assembly with a three-dimensional hydrogen bonded framework.

  4. Structural and dielectric properties of amorphous ZrO2 and HfO2

    Science.gov (United States)

    Ceresoli, Davide; Vanderbilt, David

    2006-09-01

    Zirconia (ZrO2) and hafnia (HfO2) are leading candidates for replacing SiO2 as the gate insulator in complementary metal-oxide semiconductor technology. Amorphous versions of these materials ( a-ZrO2 and a-HfO2 ) can be grown as metastable phases on top of a silicon buffer; while they tend to recrystallize during subsequent annealing steps, they would otherwise be of considerable interest because of the promise they hold for improved uniformity and electrical passivity. In this work, we report our theoretical studies of a-ZrO2 and a-HfO2 by first-principles density-functional methods. We construct realistic amorphous models using the “activation-relaxation” technique of Barkema and Mousseau. The structural, vibrational, and dielectric properties of the resulting models are analyzed in detail. The overall average dielectric constant is computed and found to be comparable to that of the monoclinic phase.

  5. X-ray structure determination and analysis of hydrogen interactions in 3,3′-dimethoxybiphenyl

    Indian Academy of Sciences (India)

    Rajnikant; Dinesh; Dalbir Singh

    2004-02-01

    The crystal structure of 3,3′-dimethoxybiphenyl has been determined by X-ray diffraction methods with an aim of describing the hydrogen interaction in biphenyl derivatives. The title compound crystallizes in monoclinic space group 21/ with unit cell dimensions, = 7.706(1), = 11.745(2), = 12.721(2) Å, = 92.31(1)°, = 4 and its structure has been refined up to the reliability index of 3.8%. The average torsion angle about the inter-ring C–C bond is 37.5°. The O1 and O1′ atoms of the methoxy group are deviated by 0.046(1) Å and 0.234(1) Å from the mean planes of respective rings. The crystal cohesion is pronounced due to three-inter-molecular C–H…O hydrogen bonds.

  6. Synthesis and Crystal Structure of 5-N-i-Propyl-2-(2′-nitrobenzenesulfonyl)-glutamine

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The title compound, 5-N-I-propyl-2-(2′-nitrobenzenesulfonyl)-glutamine, was synthesized and its structure was confirmed by IR, MS, 1H NMR, and elemental analysis. The single crystal structure of the title compound was determined by X-ray diffraction. The crystal belongs to Monoclinic, space group P2(1), with α=0.69281(11) nm,b=0.76508(12),c=1.5843(3) nm,α=90°,β=90.941(3)°,γ=90°,V=0.8397(2) nm3,Z=2,Dc=1.477 g/cm3,μ=0.236 mm-1 , F(000)=392, R=0.0297, and wR=0.0664.

  7. Synthesis, crystal structure and Thermogravimetry of ortho-phthalic acid bridged coordination polymer of Copper(II)

    Indian Academy of Sciences (India)

    BABITA SARMA; SAURAV BHARALI; DIGANTA KUMAR DAS

    2016-06-01

    Coordination polymer of Cu(II) bridged by o-phthalic acid alone is not known. The reaction of$CuCl_{2}.2H_{2}O$ with (2-butoxycarbonyl)benzoic acid yielded three dimensional coordination polymer bridged byo-phthalic acid. X-ray crystal structure shows structure with monoclinic P21/c space group. o-Phthalic acidmolecules act as bridge between two Cu(II), one carboxylate binds to one Cu(II) as bidentate while the othercarboxylate binds to another Cu(II) as monodentate. The four planar co-ordination positions of Cu(II) aresatisfied by two chelated carboxylates while fifth and sixth co-ordination positions are satisfied by monodentatecarboxylates. EPR and TGA of the coordination polymer are also reported.

  8. Synthesis and Structural Characterization of 1-[2-(5-Nitro-1H-indol-2-ylphenyl]methylpyridinium Chloride

    Directory of Open Access Journals (Sweden)

    John B. Bremner

    2011-09-01

    Full Text Available In the course of studies on hybrid antibacterials incorporating 2-aryl-5-nitro-1H-indole moieties as potential bacterial NorA efflux pump inhibitors, the compound 1-[2-(5-nitro-1H-indol-2-ylphenyl]methylpyridinium chloride (2 was synthesized and structurally characterized. This pyridinium chloride salt crystallized in the monoclinic space group P21/c with the following unit cell dimensions: a 10.274(3 Å, b 13.101(4 Å, c 13.439(4 Å, b 107.702(7°, V 1723.2(9 Å3, Z (f.u. = 4; R1 = 0.048, and wR2 = 0.13. Of interest in the single crystal X-ray structure is the (intramolecular disposition of the pyridinium plane over the indole heterocyclic residue [interplanar dihedral angle 17.91(4°].

  9. Synthesis and Crystal Structure of Cis-syn Cyclobutane 1-(Carboxyethyl)thymine Dimer Monopentyl Amide Monotryptophan Methyl Ester Amide

    Institute of Scientific and Technical Information of China (English)

    TANG Wen-Jian; SONG Hai-Bin; SONG Qin-Hua

    2007-01-01

    The crystal structure of the title compound (C34H47N7O9, Mr=697.79) has been determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21 with a=9.000(8), b=11.360(10), c=17.841(15)(A), β=97.083(14)°, V=1810(3) (A)3, Z=2, F(000)=744, Dc=1.280 g/cm3, μ=0.094 mm-1, the final R=0.0721 and wR=0.1942 for 2479 observed reflections with Ⅰ > 2σ(Ⅰ). The two methyl groups attached to the cyclobutane ring are cis oriented. An intramolecular hydrogen bond (N(6)-H(6)…O(8)) (A)ntroduces rigidity into the title molecule and the crystal structure is stabilized by intermolecular N-H…O hydrogen bonds.

  10. Beta-alanine-hydrochloride (2:1) crystal: structure, 13C NMR and vibrational properties, protonation character.

    Science.gov (United States)

    Godzisz, D; Ilczyszyn, M; Ciunik, Z

    2003-01-15

    The crystal structure of beta-alanine-hydrochloride (2:1) complex (2A-HCl) has been determined by X-ray diffraction method at 298 and 100 K as monoclinic, space group C2/c, Z=4. The crystal comprises chloride anions and protonated beta-alanine dimers: two beta-alanine zwitterions are joined by strong, symmetric (Ci) hydrogen bond with the O...O distance of 2.473 A at room temperature. Powder FT-IR and FT-Raman as well as solid state 13C NMR spectra provide insights into the solid structure of this complex, character of its hydrogen bonds and the beta-alanine protonation.

  11. Pressure-induced Td to 1T' structural phase transition in WTe2

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Yonghui; Chen, Xuliang; Li, Nana; Zhang, Ranran; Wang, Xuefei; An, Chao; Zhou, Ying; Pan, Xingchen; Song, Fengqi; Wang, Baigeng; Yang, Wenge; Yang, Zhaorong; Zhang, Yuheng (CIW); (Chinese Aca. Sci.); (CHPSTAR- China); (Nanjing)

    2016-11-21

    WTe2 is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe2. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T' with space group of P21/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cell volume by ~20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.

  12. Synthesis and Crystal Structure of N'-(4-fluorobenzylidene)-2-(1H-1,2,4-triazole-1-yl) acetohydrazide

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    N'-(4-fluorobenzylidene)-2-(1H-1,2,4-triazole-1-yl)acetohydrazide was synthesized by the reaction of 4-fluorobenzaldehyde with 2-(1H-1,2,4-triazole-1-yl) acetohydrazide. The structure was confirmed via elemental analysis, MS,1H NMR, IR, and X-ray diffraction. It crystallized in a monoclinic system with space group P2 ( 1 ), a =0.4905(1) nm, b=0.8160(2) nm, c=1.4105(3) nm,β=93.33(3)°,Z=2, V=0.5636(2) nm3, Dc =1.457 Mg/m3,μ=0.112 mm-1 , F(000) =256, and final R1 =0. 0685. Several intermolecular hydrogen-bond interactions existed in the crystal structure, facilitating the stabilization of the compound.

  13. Zintl Salts Ba2P7X (X = Cl, Br, and I: Synthesis, Crystal, and Electronic Structures

    Directory of Open Access Journals (Sweden)

    Juli-Anna Dolyniuk

    2013-08-01

    Full Text Available Two barium phosphide halides, Ba2P7Br and Ba2P7I, were synthesized and structurally characterized by single crystal X-ray diffraction. Both compounds crystallize in the monoclinic space group P21/m (No. 11 and are isostructural to Ba2P7Cl. The crystal structures of Ba2P7X (X = Cl, Br, I feature the presence of heptaphosphanortricyclane P73− clusters along with halogen anions and barium cations. According to the Zintl concept, Ba2P7X compounds are electron-balanced semiconductors. Quantum-chemical calculations together with UV-Visible spectroscopy confirm the title compounds are wide bandgap semiconductors. The bonding in the P73− clusters was analyzed by means of electron localization function. The elemental compositions were confirmed using energy dispersive X-ray spectroscopy.

  14. Electronic and Thermal Transport Properties of Complex Structured Cu-Bi-Se Thermoelectric Compound with Low Lattice Thermal Conductivity

    Directory of Open Access Journals (Sweden)

    Jae-Yeol Hwang

    2013-01-01

    Full Text Available Monoclinic Cux+yBi5−ySe8 structure has multiple disorders, such as randomly distributed substitutional and interstitial disorders by Cu as well as asymmetrical disorders by Se. Herein, we report the correlation of electronic and thermal properties with the structural complexities of Cux+yBi5−ySe8. It is found that the interstitial Cu site plays an important role not only to increase the electrical conductivity due to the generation of electron carriers but also to reduce the thermal conductivity mainly due to the phonon scattering by mass fluctuation. With impurity doping at the interstitial Cu site, an extremely low lattice thermal conductivity of 0.32 W·m−1·K−1 was achieved at 560 K. These synergetic effects result in the enhanced dimensionless figure of merit (ZT.

  15. Synthesis and crystal structure studies of ethyl 5-methyl-1, 3-diphenyl-1H-pyrazole-4-carboxylate

    Energy Technology Data Exchange (ETDEWEB)

    Chandra,; Babu, E. A. Jithesh; Mahendra, M., E-mail: mahendra@physics.uni-mysore.ac.in [Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore-570006 (India); Srikantamurthy, N.; Umesha, K. B. [Department of Chemistry, Yuvaraja' s College, University of Mysore, Mysore-570005 (India)

    2014-04-24

    The title compound, C{sub 19}H{sub 18}N{sub 2}O{sub 2}, was investigated by single crystal X-ray diffraction method. It crystallizes in monoclinic class under the space group P2{sub 1}/c with cell parameters a= 8.4593(4) Å, b=15.6284(6) Å, c=12.4579(5) Å, α=90°, β=98.241(3)°, γ=90° and Z=2. The ethoxycarbonyl group is slightly twisted from the pyrazole ring, and adopts syn-periplanar conformation. The crystal structure is stabilized by intermolecular C-H….O hydrogen bonds, which help in stabilizing the crystal structure.

  16. Redetermination of Nd2Ti2O7: a non-centrosymmetric structure with perovskite-type slabs.

    Science.gov (United States)

    Ishizawa, Nobuo; Ninomiya, Keisuke; Sakakura, Terutoshi; Wang, Jun

    2013-04-01

    Single crystals of dineodymium(III) dititanium(IV) hepta-oxide, Nd2Ti2O7, were synthesized by the flux method and found to belong to the family of compounds with perovskite-type structural motifs. The asymmetric unit contains four Nd, four Ti and 14 O-atom sites. The perovskite-type slabs are stacked parallel to (010) with a thickness corresponding to four corner-sharing TiO6 octa-hedra. The Nd and Ti ions are displaced from the geometrical centres of respective coordin-ation polyhedra so that the net polarization occurs along the c axis. The investigated crystals were all twinned and have a halved monoclinic unit cell in comparison with the first structure determination of this compound [Scheunemann & Müller-Buschbaum (1975 ▶). J. Inorg. Nucl. Chem. 37, 2261-2263].

  17. Crystal structure of Ca5Nb5O17

    Science.gov (United States)

    Guevarra, J.; van Smaalen, S.; Rotiroti, N.; Paulmann, C.; Lichtenberg, F.

    2005-09-01

    The crystal structure of Ca5Nb5O17, an n=5 member of the homologous series AnBnO, at room temperature has been determined by single-crystal X-ray diffraction using synchrotron radiation with a CCD area detector. The structure is monoclinic with spacegroup P21/c ( b unique) and lattice parameters a=7.7494(3) Å, b=5.4928(1) Å, c=32.241(1) Å, and β=96.809(4)∘. It consists of perovskite-like slabs of corner-sharing NbO6 octahedra separated by an interslab region, where the octahedra on opposite sides of the gap do not share oxygen atoms resulting in an extra layer of oxygen atoms with respect to the ideal perovskite structure. The slabs are five octahedra wide. Ca atoms within the slabs occupy 12-fold coordinated sites whereas those at the borders show irregular coordination environments. The distortion of the octahedra increases from the center to the borders of the slabs. The computed valences for the Nb ions are very close to 5 at the borders while smaller values were obtained for sites in the middle of the slabs which suggests that the electrical conduction takes place predominantly in the middle of the slabs.

  18. Supramolecular structure of S-(+)-marmesin-a linear dihydrofuranocoumarin

    Indian Academy of Sciences (India)

    Sanjeev Goswami; Vivek K Gupta; Ashok Sharma; B D Gupta

    2005-12-01

    The title compound, C14H14O4, a linear dihydrofuranocoumarin, was isolated from the bark of Aegle marmelos, a plant widely used in Ayurvedic system of medicine for the treatment of various ailments. The crystal structure was determined from X-ray diffraction data using direct methods. The compound crystallizes into monoclinic space group 21 with unit cell parameters: = 5.721(1) Å, = 13.810(1) Å, = 7.864(2) Å, = 100.39(1)°, = 2. The structure was refined by full-matrix least-squares to a final value of 0.0523 for 1184 observed reflections. The benzopyran moiety is perfectly planar. The dihedral angle between the pyrone and benzene rings is 0.3(1)°. The furan ring has a 2-envelope conformation. The molecules are linked by O–H…O hydrogen bonds into chains and these chains are linked into sheets by C–H…O hydrogen bonds. Further, the − stacking and C–H$\\ldots\\pi$(arene) interactions link all of the sheets into a supramolecular structure.

  19. Recognition on space photographs of structural elements of Baja California

    Science.gov (United States)

    Hamilton, W.

    1971-01-01

    Gemini and Apollo photographs provide illustrations of known structural features of the peninsula and some structures not recognized previously. An apparent transform relationship between strike-slip and normal faulting is illustrated by the overlapping vertical photographs of northern Baja California. The active Agua Blanca right-lateral strike-slip fault trends east-southeastward to end at the north end of the Valle San Felipe and Valle Chico. The uplands of the high Sierra San Pedro Martir are a low-relief surface deformed by young faults, monoclines, and warps, which mostly produce west-facing steps and slopes; the topography is basically structural. The Sierra Cucapas of northeasternmost Baja California and the Colorado River delta of northwesternmost Sonora are broken by northwest-trending strike-slip faults. A strike-slip fault is inferred to trend northward obliquely from near Cabo San Lucas to La Paz, thence offshore until it comes ashore again as the Bahia Concepcion strike-slip fault.

  20. Crystal Structure of Three Compounds Related to Triphenylene and Tetracyanoquinodimethane

    DEFF Research Database (Denmark)

    Andresen, T.L.; Krebs, Frederik C; Larsen, M.

    1999-01-01

    The crystal structures of a charge-transfer complex of triphenylene with 1,3,5-tris(2,2-dicyanovinyl) benzene (1), a complex of 2,3,6,7,10,11-hexamethoxytriphenylene with 2,5-dichlorotetracyanoquinodimethane (2) and also 2,5-dichlorotetracyanoquinodimethane itself (3) have been determined. Compound...... 1 is triclinic, space group P (1) over bar, with a = 7.055(1), b = 11.026(2), c = 17.214(3) Angstrom. alpha = 96.59 (3), beta = 90.34(3), gamma = 91.61(3)degrees. Compound 2 is triclinic, space group P (1) over bar, with a = 12.228(2), b = 12.994(3), c = 13.702(3) Angstrom, alpha = 70.72(3), beta...... = 83.73(3), gamma = 66.06(3)degrees. Compound 3 is monoclinic, space group I2/a (C2/c), with a = 13.692(3), b = 7.7183(15), c = 16.391(3) Angstrom, beta = 99.47(3)degrees. The structures of 1 and 2 consist of mixed stacks of donors and accepters. The structures of 2 and 3 both include 1...

  1. Electronic structure and electrical properties of Ba{sub 2}LaTaO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Kumari, Premlata [Department of Chemistry, Government P.G. College, Lansdowne, Pauri-Garhwal 246139 (India); Department of Physics, T.M. Bhagalpur University, Bhagalpur 812007 (India); Dutta, Alo, E-mail: alo_dutta@yahoo.com [Department of Physics, Bose Institute, 93/1, Acharya Prafulla Chandra Road, Kolkata 700009 (India); Shannigrahi, Santiranjan [Institute of Materials Research and Engineering (IMRE), 3 Research Link, Singapore 117602 (Singapore); Prasad, S. [Department of Physics, T.M. Bhagalpur University, Bhagalpur 812007 (India); Sinha, T.P. [Department of Physics, Bose Institute, 93/1, Acharya Prafulla Chandra Road, Kolkata 700009 (India)

    2014-04-01

    Highlights: • First principles calculations of electronic structure of Ba{sub 2}LaTaO{sub 6}. • Raman spectrum at room temperature confirms the monoclinic I2/m phase. • DOS spectrum shows direct band gap and the hybridization between Ta d-states and O p-states. • The frequency dependence ac conductivity spectra follow the power law. - Abstract: Ba{sub 2}LaTaO{sub 6} (BLT) ceramic is synthesized by solid state reaction technique. The Rietveld refinement of the X-ray diffraction pattern shows the monoclinic I2/m symmetry of the system. The X-ray photo-emission spectroscopy (XPS) is used to obtain the oxidation states of the constituent ions of BLT. The band gap energy of BLT obtained from UV–visible spectrum is found to be 2.03 eV. Raman spectroscopy is applied to analyze the crystal structure and the vibrational modes of BLT. The density functional theory calculations implemented in Vienna ab initio simulation package with generalized gradient approximation are performed to obtain the density of states (DOS) and the eigen vectors and the eigen frequencies of vibrational modes. The calculated vibrational modes are compared with the experimental Raman modes. The calculated DOS spectrum is compared with the valence band XPS spectrum. The dielectric relaxation of the sample is investigated in the frequency range from 50 Hz to 1 MHz and in the temperature range from 30 °C to 300 °C using alternating current impedance spectroscopy. The relaxation mechanism is explained by fitting the experimental dielectric data with the Cole–Cole model. The frequency dependent ac conductivity spectra are found to follow the power law.

  2. Synthesis and structural characterization of tungsten oxide particles by the glycothermal method

    Energy Technology Data Exchange (ETDEWEB)

    Chiang, Tzu Hsuan, E-mail: thchiang@nuu.edu.tw [Department of Energy Engineering, National United University, 2, Lienda, Nan-Shi Li, Miaoli, 36063, Taiwan (China); Hsu, Chia-Chun; Chen, Tso-Ming [Department of Energy Engineering, National United University, 2, Lienda, Nan-Shi Li, Miaoli, 36063, Taiwan (China); Yu, Bing-Sheng [Department of Material and Mineral Resources Engineering, National Taipei University of Technology, No 1, Sec. 3, Chung-Shiao E. Road, Taipei, 10608, Taiwan (China)

    2015-11-05

    This study investigated the glycothermal reaction, a simple method used to synthetize tungsten oxide particle through the redox potentials of ethylene glycol, which were lower than those of ammonium tungstate parapentahydrate ((NH{sub 4}){sub 10}W{sub 12}O{sub 41}·5H{sub 2}O)). The ethylene glycol has the ability to oxidize and can be oxidized into acetaldehyde that should be identified by a gas chromatography–mass spectrometry (GC–MS). The acetaldehyde subsequently formed H{sup +}; H{sup +} can react with (NH{sub 4}){sub 10}W{sub 12}O{sub 41}·5H{sub 2}O to produce tungsten oxide hydrate at 100 °C for 40 min. The particles were subjected to sintering at 400–500 °C, producing a coexisting structure of both hexagonal tungsten oxide (h-WO{sub 3}) and monoclinic tungsten oxide (m-WO{sub 3}); however, when subjected to sintering up 600 °C for 1 h, it only produced monoclinic tungsten oxide (m-WO{sub 3}), as demonstrated by X-Ray diffraction (XRD) and transmission electron microscopy (TEM). The particles have different colors, which were subjected to various sintering temperatures. The m-WO{sub 3} particle formed the smallest particle sizes, 10 ± 5 μm at 800 °C, during the sintering process. - Highlights: • The WO{sub 3} particles were synthetized by glycothermal method at 100 °C for 1 h. • The study demonstrated the use of the oxidation of ethylene glycol to prepare m-WO{sub 3}. • The WO{sub 3} particles were sintered for 1 h at 200–1000 °C, resulting in different colors. • The particles were subjected to 600 °C for 1 h produce m-WO{sub 3} structure.

  3. Lewis-base Adducts of Lead(Ⅱ) Compounds: Synthesis, Structure and Quantum Chemistry Calculation of Mononuclear Pb(phen)(SCN)2

    Institute of Scientific and Technical Information of China (English)

    李浩宏; 陈之荣; 李俊篯; 黄长沧; 赵斌; 倪朝霞

    2005-01-01

    The lead thiocyanate adduct Pb(phen)(SCN)2 (phen = 1,10-phenanthroline) has been prepared by a direct synthetic method and structurally characterized. It presents a mononuclear structure and crystallizes in monoclinic, space group C2/c with a = 17.505(4), b = 13.383(3), c = 6.7916(14) (A), β = 112.25(3)o, V = 1472.6(6) (A)3, Z = 4, Dc = 2.271 g/cm3, μ(MoKα) = 11.737 mm-1, F(000) = 936, C14H8N4PbS2, Mr = 503.58, the final R = 0.0446 and wR = 0.1034 for 1601 observed reflections with I > 2σ(I). Structure analysis showed that the lead atom presents an unusual four- coordination geometry with a large vacancy, possibly indicating the stereochemical activity of 6s2 lone pair electrons.

  4. Synthesis and structural study of 4-(2-chlorophenyl)-2-ethoxy-5,6,7,8,9,10-hexahydrocycloocta[B]pyridine-3-carbonitrile

    Science.gov (United States)

    Fathima, K. Saiadali; Vasumathi, M.; Anitha, K.

    2016-05-01

    The novel organic material C20H21ClN2O was synthesized by One-Pot synthesis method and the single crystals were grown by slow evaporation solution growth technique. The crystal structure was elucidated by subjecting the grown crystals to the single crystal x-ray diffraction analysis and was refined by full matrix least-squares method to R=0.039 for 2746 reflections. Crystal system of the grown crystal was found to be monoclinic with the space group P21/a and a=9.196(4) Å, b=13.449(4) Å, c=14.818(4) Å, β= 101.542(3)°, V=1795.6(11) Å3 and Z=4. In this crystal structure, cyclooctanone prefers to reside in a chair-boat conformation. The structure is stabilized by attractive molecular force such as CH/π interaction called hydrophobic interaction.

  5. 1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from X-ray powder diffraction using simulated annealing

    Energy Technology Data Exchange (ETDEWEB)

    Estevez H, O.; Duque, J. [Universidad de La Habana, Instituto de Ciencia y Tecnologia de Materiales, 10400 La Habana (Cuba); Rodriguez H, J. [UNAM, Instituto de Investigaciones en Materiales, 04510 Mexico D. F. (Mexico); Yee M, H., E-mail: oestevezh@yahoo.com [Instituto Politecnico Nacional, Escuela Superior de Fisica y Matematicas, 07738 Mexico D. F. (Mexico)

    2015-07-01

    1-Furoyl-3,3-diphenylthiourea (FDFT) was synthesized, and characterized by Ftir, {sup 1}H and {sup 13}C NMR and ab initio X-ray powder structure analysis. FDFT crystallizes in the monoclinic space group P2{sub 1} with a = 12.691(1), b = 6.026(2), c = 11.861(1) A, β = 117.95(2) and V = 801.5(3) A{sup 3}. The crystal structure has been determined from laboratory X-ray powder diffraction data using direct space global optimization strategy (simulated annealing) followed by the Rietveld refinement. The thiourea group makes a dihedral angle of 73.8(6) with the furoyl group. In the crystal structure, molecules are linked by van der Waals interactions, forming one-dimensional chains along the a axis. (Author)

  6. Synthesis, Crystal Structure and Antibacterial Activities of 3-[3-Methyl-(2-thienyl)methyl-enehydrazinocarbonyl]-(1H)-1,2,4-triazole

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The title compound, C9HgN5OS, was synthesized by the reaction of 3-(1H)-1,2,4-triazole hydrazine with 3-methyl-2-thiophenecarboxaldehyde in ethanol. The single crystal structure has been determined by X-ray diffraction analysis. The crystal belongs to monoclinic system,space group P21/n with a = 9.5550(10), b = 11.9847(12), c = 10.1074(11) A, β= 112.995(2)°, V=1065.47(19) A3, Z = 4, μ = 0.290 mm-1, Mr= 235.27, Dc = 1.467 g/cm3 and F(000) = 488. The structure was solved by direct methods and refined to R = 0.0449. The crystal structure involves certain antibacterial activity.

  7. Crystal structures of the trifluoromethyl sulfonates M(SO3CF3)2 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data.

    Science.gov (United States)

    Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin

    2006-06-01

    The crystal structures of divalent metal salts of trifluoromethyl sulfonic acid ("trifluoromethyl sulfonates") M(SO(3)CF(3))(2) (M = Mg, Ca, Ba, Zn, Cu) were determined from high-resolution X-ray powder diffraction data. Magnesium, calcium and zinc trifluoromethyl sulfonate crystallize in the rhombohedral space group R(bar)3. Barium trifluoromethyl sulfonate crystallizes in the monoclinic space group I2/a(C2/c) and copper trifluoromethyl sulfonate crystallizes in the triclinic group P(bar)1. Within the crystal structures the trifluoromethyl sulfonate anions are arranged in double layers with the apolar CF(3) groups pointing towards each other. The cations are located next to the SO(3) groups. The symmetry relations between the different crystal structures have been analysed.

  8. Crystal Structures of the Trifluoromethyl Sulfonates M(SO3CF3)2 (M = Mg, Ca, Ba, Zn, Cu) from Synchrotron X-ray Powder Diffraction Data

    Energy Technology Data Exchange (ETDEWEB)

    Dinnebier,R.; Sofina, N.; Hildebrandt, L.; Jansen, M.

    2006-01-01

    The crystal structures of divalent metal salts of trifluoromethyl sulfonic acid ('trifluoromethyl sulfonates') M(SO{sub 3}CF{sub 3}){sub 2} (M = Mg, Ca, Ba, Zn, Cu) were determined from high-resolution X-ray powder diffraction data. Magnesium, calcium and zinc trifluoromethyl sulfonate crystallize in the rhombohedral space group R{bar 3}. Barium trifluoromethyl sulfonate crystallizes in the monoclinic space group I2/a(C2/c) and copper trifluoromethyl sulfonate crystallizes in the triclinic group P{bar 1}. Within the crystal structures the trifluoromethyl sulfonate anions are arranged in double layers with the apolar CF{sub 3} groups pointing towards each other. The cations are located next to the SO{sub 3} groups. The symmetry relations between the different crystal structures have been analyzed.

  9. Synthesis and structural study of 4-(2-chlorophenyl)-2-ethoxy-5,6,7,8,9,10-hexahydrocycloocta[B] pyridine-3-carbonitrile

    Energy Technology Data Exchange (ETDEWEB)

    Fathima, K. Saiadali; Vasumathi, M.; Anitha, K., E-mail: singlecrystalxrd@gmail.com [School of Physics, Madurai Kamaraj University, Madurai-625021 (India)

    2016-05-23

    The novel organic material C{sub 20}H{sub 21}ClN{sub 2}O was synthesized by One-Pot synthesis method and the single crystals were grown by slow evaporation solution growth technique. The crystal structure was elucidated by subjecting the grown crystals to the single crystal x-ray diffraction analysis and was refined by full matrix least-squares method to R=0.039 for 2746 reflections. Crystal system of the grown crystal was found to be monoclinic with the space group P2{sub 1}/a and a=9.196(4) Å, b=13.449(4) Å, c=14.818(4) Å, β= 101.542(3)°, V=1795.6(11) Å{sup 3} and Z=4. In this crystal structure, cyclooctanone prefers to reside in a chair-boat conformation. The structure is stabilized by attractive molecular force such as CH/π interaction called hydrophobic interaction.

  10. Effect of structural evolution on mechanical properties of ZrO2 coated Ti-6Al-7Nb-biomedical application

    Science.gov (United States)

    Zalnezhad, E.

    2016-05-01

    Zirconia (ZrO2) nanotube arrays were fabricated by anodizing pure zirconium (Zr) coated Ti-6Al-7Nb in fluoride/glycerol electrolyte at a constant potential of 60 V for different times. Zr was deposited atop Ti-6Al-7Nb via a physical vapor deposition magnetron sputtering (PVDMS) technique. Structural investigations of coating were performed utilizing X-ray diffraction (XRD) analysis. Field emission scanning electron microscopy (FESEM) and atomic force microscopy (AFM) were used to characterize the morphology and microstructure of coatings. Unannealed ZrO2 nanotube arrays were amorphous. Monoclinic and tetragonal ZrO2 appeared when the coated substrates were heat treated at 450 °C and 650 °C, while monoclinic ZrO2 was found at 850 °C and 900 °C. Mechanical properties, including nanohardness and modulus of elasticity, were evaluated at different annealing temperatures using a nanoindentation test. The nanoindentation results show that the nanohardness and modulus of elasticity for Ti-6AL-7Nb increased by annealing ZrO2 coated substrate at 450 °C. The nanohardness and modulus of elasticity for coated substrate decreased with annealing temperatures of 650, 850, and 900 °C. At an annealing temperature of 900 °C, cracks in the ZrO2 thin film coating occurred. The highest nanohardness and elastic modulus values of 6.34 and 218 GPa were achieved at an annealing temperature of 450 °C.

  11. DFT+ U study of electronic structure and Curie temperature of A2 B ReO6 (A=Sr, Ca and B=Cr, Fe)

    Science.gov (United States)

    Lee, Alex; Marianetti, Chris

    Re-based double perovskites (DPs) have attracted much attention due to their high Curie temperature (TC) and colossal magneto resistance with large potential for spintronic applications. Here we investigate the electronic and magnetic properties of the Re-based DPs A2 B ReO6 (A=Sr, Ca and B=Cr, Fe) using density functional theory + U (DFT+ U) calculations. While monoclinic Ca2CrReO6 and Ca2FeReO6 (monoclinic) are insulating within GGA+ U, tetragonal Sr2CrReO6 (a0a0c0) and Sr2FeReO6 (a0a0c-) remain metallic. We show that both on-site interaction U and octahedral tilting are critical to obtain the insulating phases. The a0a0c- -phase of Sr2CrReO6 is most stable and insulating with nonzero U, suggesting that the high quality Sr2CrReO6 film on STO substrate can be a semiconductor as reported in recent experiments. We explain that the insulator-to-metal transition (MIT) of Ca2FeReO6 at 140K is predominantly due to a structural phase transition which drives the insulating state. Curie temperatures of Re-based DPs are calculated using the classical Monte Carlo simulations based on the Heisenberg model.

  12. Syntheses and Crystal Structures of [Ni(L)2(NCS)2] and [Co(L)2(NCS)2] (L = Azobis(2-pyridine)

    Institute of Scientific and Technical Information of China (English)

    赵琦华; 刘宇奇; 方瑞斌

    2004-01-01

    The ligand azobis(2-pyridine) L was used in the synthesis of two new organic-inorganic coordination complexes: [Ni(L)2(NCS)2] 1 and [Co(L)2(NCS)2] 2. Crystal data for 1: monoclinic, space group C2/c, a = 13.361(18), b = 10.731(15), c = 18.14(2) (A), β = 109.86(2)°, V = 2446(6)(A)3, Z = 4, Mr = 543.25, Dc = 1.410 g/cm3, μ = 0.993 mm-1, F(000) = 1064, T = 298(2) K, R = 0.0454 and wR = 0.1010 for 1288 observed reflections with I > 2((I); and those for 2: monoclinic, space group C2/c, a = 13.35(2), b = 10.806(15), c = 18.06(2) (A), β = 110.34(2)°, Z = 4, Mr = 543.49, Dc = 1.413 g/cm3, μ = 0.902 mm-1, F(000) = 1060, T = 298(2) K, R = 0.0699 and wR = 0.1354 for 728 observed reflections with I > 2((I). Single-crystal X-ray diffraction studies revealed that 1 and 2 have similar structures, in which each Ni(II) or Co(II) cation is coordinated by two L ligands and two terminal thiocynates (NCS-).

  13. Investigation on structural, Mössbauer and ferroelectric properties of (1-x)PbFe0.5Nb0.5O3-(x)BiFeO3 solid solution

    Science.gov (United States)

    Dadami, Sunanda T.; Matteppanavar, Shidaling; Shivaraja, I.; Rayaprol, Sudhindra; Angadi, Basavaraj; Sahoo, Balaram

    2016-11-01

    In this study, (1-x)PbFe0.5Nb0.5O3(PFN)-(x)BiFeO3(BFO) multiferroic solid solutions with x=0.0, 0.1, 0.2, 0.3 and 0.4 were synthesized through single step solid state reaction method and characterized thoroughly through X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), Fourier Transform Infra-Red (FTIR), Raman, Mössbauer spectroscopy and ferroelectric studies. The room temperature (RT) XRD studies confirmed the formation of single phase with negligible amount of secondary phases (x=0.2 and 0.4). The zoomed XRD patterns of (1-x)PFN-(x)BFO solid solutions showed the clear structural phase transition from monoclinic (Cm) to rhombohedral (R3c) at x=0.4. The Raman spectra of the (1-x)PFN-(x)BFO solid solutions showed the composition dependent phase transition from monoclinic (Cm) to rhombohedral (R3c). With increasing x in PFN, the modes related monoclinic symmetry changes to those of rhombohedral symmetry. The RT Mössbauer spectroscopy results evidenced the existence of composition dependent phase transition from paramagnetic to weak antiferromagnetic ordering and weak antiferromagnetic to antiferromagnetic ordering. The Mössbauer spectroscopy showed paramagnetic behavior with a doublet for x=0.0, 0.1 and 0.2 are shows the weak antiferromagnetic with paramagnetic ordering. For x=0.3 and 0.4 shows the sextet pattern and it is a clear evidence of antiferromagnetism. The ferroelectric (P-E) loops at RT indicate the presence of small polarization, as the x concentration increases in PFN, the remnant polarization and coercive field were decreased, which may due to the increase in the conductivity and leaky behavior of the samples.

  14. Syntheses and Crystal Structures of Two Cyano-bridged Bimetallic Complexes [Ln(DMSO)2(H2O)(μ-CN)4Fe(CN)2](Ln= Ce and Eu, DMSO= Dimethylsulfoxide) with Layered Structure

    Institute of Scientific and Technical Information of China (English)

    ZHAO Zhen-Qian; CAI Li-Zhen; CHEN Wen-Tong; GUO Guo-Cong; HUANG Jin-Shun

    2008-01-01

    Two new bimetallic cyano-bridged complexes [Ln(DMSO)2(H2O)(μ-CN)4Fe(CN)2] (Ln = Ce 1, Eu 2) have been prepared by the grinding reaction method and structurally characterized by X-ray single-crystal structure analysis. Crystallographic data for 1: C10H14CeFeN6O3S2, Mr = 526.36, monoclinic, P2/n, a = 7.852(4), b = 10.729(5), c = 11.181(5) (A), β = 96.992(8)°, V = 935.0(7) A3, Z = 2, Dc = 1.870 g/cm3, μ = 3.421 mm-1, F(000) = 512, R = 0.0363 and wR = 0.0971; and those for 2: C10H14EuFeN6O3S2, Mr = 538.20, monoclinic, P2/n, a = 7.739(5), b = 10.668(7), c = 11.008(7) A, β = 96.943(3)°, V = 902.1(11) A3, Z = 2, Dc = 1.981 g/cm3, μ= 4.499 mm-1, F(000) = 522, R = 0.0345 and wR = 0.0855. In each complex the lanthanide ion is seven-coordinated in a pentagonal bipyramidal arrangement, and the Fe(Ⅲ) ion is in a nearly regular octahedral environment. The title complexes can be described as two-dimensional (2-D) stair-like structures, which are further connected by hydrogen bonds to form three-dimensional (3-D) frameworks.

  15. Crystal growth, structure, and properties, of a new oxovanadium(IV) phosphate material, [H2en]4[V7P8O35(OH)6(H2O)]·3H2O prepared via a mild one step hydrothermal route

    Science.gov (United States)

    Cortese, Anthony J.; Smith, Mark D.; zur Loye, Hans-Conrad

    2016-10-01

    One new oxovanadium(IV) phosphate material, [H2en]4[V7P8O35(OH)6(H2O)]·3H2O was prepared utilizing a one step, mild hydrothermal route involving ethylenediamine as the reducing agent. The compound was structurally characterized by single crystal and powder X-ray diffraction methods and found to crystallize in the monoclinic space group C2/c. The temperature dependence of the magnetic susceptibility of was measured and found to be paramagnetic down to 2 K. The compound was further characterized by IR and UV-Vis spectroscopies.

  16. Crystal growth and structural analysis of zirconium sulphoselenide single crystals

    Indian Academy of Sciences (India)

    K R Patel; R D Vaidya; M S Dave; S G Patel

    2008-08-01

    A series of zirconium sulphoselenide (ZrSSe3–, where = 0, 0.5, 1, 1.5, 2, 2.5, 3) single crystals have been grown by chemical vapour transport technique using iodine as a transporting agent. The optimum condition for the growth of these crystals is given. The stoichiometry of the grown crystals were confirmed on the basis of energy dispersive analysis by X-ray (EDAX) and the structural characterization was accomplished by X-ray diffraction (XRD) studies. The crystals are found to possess monoclinic structure. The lattice parameters, volume, particle size and X-ray density have been carried out for these crystals. The effect of sulphur proportion on the lattice parameter, unit cell volume and X-ray density in the series of ZrSSe3– single crystals have been studied and found to decrease in all these parameters with rise in sulphur proportion. The grown crystals were examined under optical zoom microscope for their surface topography study. Hall effect measurements were carried out on grown crystals at room temperature. The negative value of Hall coefficient implies that these crystals are -type in nature. The conductivity is found to decrease with increase of sulphur content in the ZrSSe3– series. The electrical resistivity parallel to c-axis as well as perpendicular to -axis have been carried out in the temperature range 303–423 K. The results obtained are discussed in detail.

  17. Crystal Structure of 3S-hydroxy-7 Melleine

    Science.gov (United States)

    Liu, Xiao-hong; Xu, Fang; Zhang, Yi; Liu, Li-hong; Huang, Hua-rong; She, Zhi-gang; Lin, Yong-cheng; Chan, Winglai

    2006-10-01

    A new compound, 3S-hydroxy-7 melleine was isolated from the endophytic fungus Xylariasp No.2508 from the mangrove tree on the South China Sea coast. It was the first time that this kind of compound was isolated from marine fungus. The structure was elucidated by NMR data, infrared spectrum (IR) and mass spectrometry (MS). In addition, its structure was determined by the single-crystal X-ray diffraction analysis. It crystallized in monoclinic, space group P21 with a=10.8884(19) Å, b=7.2284(13) Å, c=13.398(2) Å, β=104.217(3)°, C10H10O4·H2O, Mr=212.20, V=1022.2(3) Å3, Z=4, Dc=1.379 mg/m3, F(000)=448, μ=0.112 mm-1, the final R=0.0498, ωR=0.101 for 2407 observed reflections (I>2σ(I)). The molecular backbone of the compound includes a benzopyran ring. By comparing with the melting point and the optical rotation of the known 3R-hydroxy-7 melleine in literature, the absolute configuration of the compound was determined as 3S. It didn't exhibit antibacterial activity against Gram-positive bacterium Staphylococcus aureus at 200 μg/disk in the preliminary test.

  18. One dimensional coordination polymers: Synthesis, crystal structures and spectroscopic properties

    Science.gov (United States)

    Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla; Şenyel, Mustafa; Şahin, Onur

    2016-11-01

    Two new one dimensional (1D) cyanide complexes, namely [M(4-aepy)2(H2O)2][Pt(CN)4], (4-aepy = 4-(2-aminoethyl)pyridine M = Cu(II) (1) or Zn(II) (2)), have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal and elemental analyses techniques. The crystallographic analyses reveal that 1 and 2 are isomorphous and isostructural, and crystallize in the monoclinic system and C2 space group. The Pt(II) ions are coordinated by four cyanide-carbon atoms in the square-planar geometry and the [Pt(CN)4]2- ions act as a counter ion. The M(II) ions display an N4O2 coordination sphere with a distorted octahedral geometry, the nitrogen donors belonging to four molecules of the organic 4-aepy that act as unidentate ligands and two oxygen atoms from aqua ligands. The crystal structures of 1 and 2 are similar each other and linked via intermolecular hydrogen bonding, Pt⋯π interactions to form 3D supramolecular network. Vibration assignments of all the observed bands are given and the spectral features also supported to the crystal structures of the complexes.

  19. Nanostructured Polypyrrole Powder: A Structural and Morphological Characterization

    Directory of Open Access Journals (Sweden)

    Edgar A. Sanches

    2015-01-01

    Full Text Available Polypyrrole (PPY powder was chemically synthesized using ferric chloride (FeCl3 and characterized by X-ray diffraction (XRD, Le Bail Method, Fourier Transform Infrared Spectrometry (FTIR, and Scanning Electron Microscopy (SEM. XRD pattern showed a broad scattering of a semicrystalline structure composed of main broad peaks centered at 2θ = 11.4°, 22.1°, and 43.3°. Crystallinity percentage was estimated by the ratio between the sums of the peak areas to the area of amorphous broad halo due to the amorphous phase and showed that PPY has around 20 (1%. FTIR analysis allowed assigning characteristic absorption bands in the structure of PPY. SEM showed micrometric particles of varying sizes with morphologies similar to cauliflower. Crystal data (monoclinic, space group P 21/c, a=7.1499 (2 Å, b=13.9470 (2 Å, c=17.3316 (2 Å, α=90 Å, β=61.5640 (2 Å and γ=90 Å were obtained using the FullProf package program under the conditions of the method proposed by Le Bail. Molecular relaxation was performed using the density functional theory (DFT and suggests that tetramer polymer chains are arranged along the “c” direction. Average crystallite size was found in the range of 20 (1 Å. A value of 9.33 × 10−9 S/cm was found for PPY conductivity.

  20. Hydrothermal Synthesis and Structural Characterization of Novel Zn-Triazole-Benzenedicarboxylate Frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Park, Hyunsoo; Moureau, David M.; Parise, John B. (SBU)

    2008-10-03

    Three new metal-organic coordination polymers were synthesized hydrothermally using Zn2+ ion, 1,2,4-triazole, and 1,4-benzenedicarboxylic acid (BDC): Zn5(H2O)2(C2H2N3)4(C8H4O4)3 {center_dot} 3.9H2O (1), Zn2(C2H2N3)2(C2H3N3)(C8H4O4) {center_dot} 2.5H2O (2), and Zn4(H2O)2(C2H2N3)4(C8H4O4)2 {center_dot} 14H2O (3). Their crystal structures were determined by single-crystal X-ray diffraction. Their thermal properties were examined by thermogravimetric analysis. Structure 1 crystallizes in the monoclinic P21/n space group with a = 10.192(2) {angstrom}, b = 17.764(4) {angstrom}, c = 24.437(5) {angstrom}, {beta} = 91.19(3){sup o}, and V = 4423.3(15) {angstrom}3. Structure 2 crystallizes in the triclinic P space group with a = 7.797(2) {angstrom}, b = 10.047(2) {angstrom}, c = 13.577(3) {angstrom}, {alpha} = 110.18(3){sup o}, {beta} = 105.46(3){sup o}, {gamma} = 93.90(3){sup o}, and V = 947.0(3) {angstrom}3. Structure 3 crystallizes in monoclinic P21/n space group with a = 13.475(3) {angstrom}, b = 26.949(5) {angstrom}, c = 13.509(3) {angstrom}, {beta} = 95.18(3){sup o}, and V = 4885.7(17) {angstrom}3. In structure 1, the units of the triazole-Zn polyhedra are linked by BDC in a zigzag fashion to create the stacking of phenyl groups along the a axis. In structure 2, both triazole and BDC bridge Zn polyhedra in the (011) plane, resulting in the eight-membered channels along the a axis. In the case of structure 3, the BDC links the Zn polyhedra along the b axis to form a pillared open framework. This structure is the most porous of the compounds presented in this work.

  1. Synthesis, structure refinement and chromate sorption characteristics of an Al-rich bayerite-based layered double hydroxide

    Energy Technology Data Exchange (ETDEWEB)

    Britto, Sylvia, E-mail: sylviabritto11@gmail.com; Kamath, P. Vishnu

    2014-07-01

    “Imbibition” of Zn{sup 2+} ions into the cation vacancies of bayerite–Al(OH){sub 3} and NO{sub 3}{sup −} ions into the interlayer gallery yields an Al-rich layered double hydroxide with Al/Zn ratio ∼3. NO{sub 3}{sup −} ions are intercalated with their molecular planes inclined at an angle to the plane of the metal hydroxide slab and bonded to it by hydrogen bonds. Rietveld refinement of the structure shows that the monoclinic symmetry of the precursor bayerite is preserved in the product, showing that the imbibition is topochemical in nature. The nitrate ion is labile and is quantitatively replaced by CrO{sub 4}{sup 2−} ions from solution. The uptake of CrO{sub 4}{sup 2−} ions follows a Langmuir adsorption isotherm, thus showing that the hydroxide is a candidate material for green chemistry applications for the removal of CrO{sub 4}{sup 2−} ions from waste water. Rietveld refinement of the structure of the hydroxide after CrO{sub 4}{sup 2−} inclusion reveals that the CrO{sub 4}{sup 2−} ion is intercalated with one of its 2-fold axes parallel to the b-crystallographic axis of the crystal, also the principal 2 axis of the monoclinic cell. - Graphical abstract: The structure of the [Zn–Al4-nitrate] LDH viewed along the a-axis. - Highlights: • Synthesis of Al-rich layered double hydroxide with Al/Zn ratio ∼3. • Rietveld refinement indicates that the imbibition of Zn into Al(OH){sub 3} is topochemical in nature. • The uptake of CrO{sub 4}{sup 2−} ions follows a Langmuir adsorption isotherm.

  2. New mechanism of structuring associated with the quasi-merohedral twinning by an example of Ca{sub 1–x}La{sub x}F{sub 2+x} ordered solid solutions

    Energy Technology Data Exchange (ETDEWEB)

    Maksimov, S. K., E-mail: maksimov-sk@comtv.ru [National Research University MIET (Laboratory of EMI) (Russian Federation); Maksimov, K. S., E-mail: kuros@rambler.ru [Institute VIMI FSUE (Russian Federation); Sukhov, N. D. [Moscow State University (Faculty of Physics) (Russian Federation); Lovygin, M. V. [National Research University MIET (Laboratory of EMI) (Russian Federation)

    2015-10-15

    Merohedry is considered an inseparable property of atomic structures, and uses for the refinement of structural data in a process of correct determination of structure of compounds. Transformation of faulty structures stimulated by decreasing of systemic cumulative energy leads to generation of merohedral twinning type. Ordering is accompanied by origin of antiphase domains. If ordering belongs to the CuAu type, it is accompanied by tetragonal distortions along different (100) directions. If a crystal consists of mosaic of nanodimensional antiphase domains, the conjugation of antiphase domains with different tetragonality leads to monoclinic distortions, at that, conjugated domains are distorted mirrorly. Similar system undergoes further transformation by means of quasi-merohedral twinning. As a result of quasi-merohedry, straight-lines of lattices with different monoclinic distortions are transformed into coherent lattice broken-lines providing minimization of the cumulative energy. Structuring is controlled by regularities of the self-organization. However stochasticity of ordering predetermines the origin areas where few domains with different tetragonality contact which leads to the origin of faulty fields braking regular passage of structuring. Resulting crystal has been found structurally non-uniform, furthermore structural non-uniformity permits identifying elements and stages of a process. However there is no precondition preventing arising the origin of homogenous states. Effect has been revealed in Ca{sub 1–x}La{sub x}F{sub 2+x} solid solution, but it can be expected that distortions of regular alternation of ions similar to antiphase domains can be obtained in non-equilibrium conditions in compounds and similar effect of the quasi-merohedry can falsify results of structural analysis.

  3. Unraveling the Origin of Structural Disorder in High Temperature Transition Al2O3: Structure of θ-Al2O3

    Energy Technology Data Exchange (ETDEWEB)

    Kovarik, Libor; Bowden, Mark E.; Shi, Dachuan; Washton, Nancy M.; Anderson, Amity; Hu, Jian Z.; Lee, Jaekyoung; Szanyi, Janos; Kwak, Ja Hun; Peden, Charles HF

    2015-09-22

    The crystallography of transition Al2O3 has been extensively studied in the past due to the advantageous properties of the oxide in catalytic and a range of other technological applications. However, existing crystallographic models are insufficient to describe the structure of many important Al2O3 polymorphs due to their highly disordered nature. In this work, we investigate structure and disorder in high-temperature treated transition Al2O3, and provide a structural description for θ-Al2O3 by using a suite of complementary imaging, spectroscopy and quantum calculation techniques. Contrary to current understanding, our high-resolution imaging shows that θ-Al2O3 is a disordered composite phase of at least two different end members. By correlating imaging and spectroscopy results with DFT calculations, we propose a model that describes θ-Al2O3 as a disordered intergrowth of two crystallographic variants at the unit cell level. One variant is based on β-Ga2O3, and the other on a monoclinic phase that is closely-related to δ-Al2O3. The overall findings and interpretations afford new insight into the origin of poor crystallinity in transition Al2O3, and also provide new perspectives on structural complexity that can emerge from intergrowth of closely related structural polymorphs.

  4. Syntheses and Structures of Two New Coordination Polymers:[Cu(C14H9O4)(C14H10O4)(C12H12N2)2] and [Ag(C14H9O4)(C13H14N2)]·0.5 H2O

    Institute of Scientific and Technical Information of China (English)

    傅志勇; 胡胜民; 杜文新; 张建军; 项生昌; 吴新涛

    2004-01-01

    Under hydrothermal conditions, two new ribbon-like structures, [Cu(C14H9O4)-analysis revealed that these structures were constructed by mixed ligands. The coordination polymer forms the basic architecture while the weak interactions extend the framework into a secondary structure. The whole structures of them are governed by collaboration of the strong and weak interactions. Compound 1 crystallizes in monoclinic, space group C2/c with a = 17.0485(3), b =1 1.0558(3), c = 22.7623(4) A, β = 102.465(1)°, V = 4189.2(2) A3, Z = 4, Mr = 915.44, Dc = 1.451g/mL, F(000) = 1900 andμ(MoKα) = 0.587 cm-1. The final R and wR are 0.0030 and 0.1022,respectively for 3037 observed reflections with I > 2σ(I). Compound 2 crystallizes in monoclinic,space group P21/c with a = 11.5963(4), b = 11.7004(5), c = 17.1254(5) A,β = 95.620(1)°, V =2312.4(1) A3, Z = 4, Mr = 556.35, Dc = 1.598 g/mL, F(000) = 1132 andμ(MoKα) = 0.912 cm-1The final R and wR are 0.0431 and 0.1050, respectively for 2629 observed reflections with I > 2σ(I).

  5. Structural cladding /clad structures

    DEFF Research Database (Denmark)

    Beim, Anne

    2012-01-01

    of materials, the structural features and the construction details of building systems in selected architectural works. With a particular focus at heavy constructions made of solid wood and masonry, and light weight constructions made of wooden frame structures and steel profiles, it is the intention......, to ask for more restrictive building codes. As an example, in Denmark there are series of increasing demands in the current building legislations that are focused at enhancing the energy performance of buildings, which consequently foster rigid insulation standards and ask for improvement of air...... with at a global or national level. How to bring the knowledge, material evidence and cultural dimension, which exist in traditional building practices into play with present day hardcore technocratic demands in the construction industry and in building construction, seem be With point of departure...

  6. Structural cladding /clad structures

    DEFF Research Database (Denmark)

    Beim, Anne

    2012-01-01

    to analyze, compare, and discuss how these various construction solutions point out strategies for development based on fundamentally different mindsets. The research questions address the following issues: How to learn from traditional construction principles: When do we see limitations of tectonic maneuver...... in the challenges previously described this paper forms a ‘tectonic enquiry’ into contemporary building practice by looking at specific performative tendencies, which can be traced in the structural features and the construction details of selected building systems and architectural works. With a particular focus...... at heavy constructions made of solid wood and masonry, and light weight constructions made of wooden frame structures and steel profiles, it is the intention to analyze, compare, and discuss how these various construction solu-tions point out strategies for development based on fundamentally different...

  7. Cationic ordering and role of the B-site lanthanide(III) and molybdenum(V) cations on the structure and magnetism of double perovskites Sr{sub 2}LnMoO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Pinacca, R.M.; Larrégola, S.A.; López, C.A. [INTEQUI-Área de Química General e Inorgánica “Dr. G.F. Puelles”, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco y Pedernera, 5700 San Luis (Argentina); Pedregosa, J.C., E-mail: jpedreg@gmail.com [INTEQUI-Área de Química General e Inorgánica “Dr. G.F. Puelles”, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco y Pedernera, 5700 San Luis (Argentina); Pomjakushin, Vladimir [Laboratory for Neutron Scattering, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Sánchez, R.D. [Centro Atómico Bariloche, Comisión Nacional de Energía Atómica and Instituto Balseiro, Universidad Nacional de Cuyo, 8400 S.C. de Bariloche, Río Negro (Argentina); Alonso, J.A. [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain)

    2015-06-15

    Highlights: • Five new double perovskites of formula Sr{sub 2}LnMoO{sub 6} were synthesized. • All the samples crystallize in the monoclinic P2{sub 1}/n space group. • Strong reducing conditions were used in order to stabilized Mo(V) cations. • A complete ordering between the rare earth and molybdenum ions was observed. • Magnetism agrees with the crystal distortions observed from Rietveld analysis. - Abstract: We describe the preparation, crystal structure determination and magnetic properties of a new series of ordered double perovskite oxides Sr{sub 2}LnMoO{sub 6} (Ln = Eu, Gd, Dy, Ho, Er, Yb) with Mo{sup 5+} and Ln{sup 3+} electronic configurations. These compounds have been obtained by solid state reaction under reducing conditions in order to stabilize Mo{sup 5+} cations. Structural characterization by XRPD and NPD was performed when Ln = Ho, Er, Yb and just XRPD for absorbing Ln = Eu, Gd, Dy. At room temperature, an excellent Rietveld fit was obtained for all the samples in a monoclinic symmetry, space group P2{sub 1}/n, with long-range ordering of Ln and Mo atoms. Magnetic susceptibility measurements show that some of these materials present magnetic ordering below 25 K and the determined effective magnetic moments are consistent with those expected for the pair Ln{sup 3+}–Mo{sup 5+}. All the phases have negative values​​ of the Weiss temperature indicating dominance of antiferromagnetic interactions.

  8. Analysis on structural control of coal distribution in the northern Qaidam Basin, NW China

    Energy Technology Data Exchange (ETDEWEB)

    Liu, T.J.; Wang, T.; Zhan, W.F. [Qinghai Bureau of Coal Geology, Xining (China)

    2008-06-15

    The distribution of the Jurassic coal measures in the northern Qaidam Basin is obviously controlled by the regional structures. Based on the existing data of coalfield exploration and combined with the analysis of coalfield basement structures, features of the main faults, and the distribution of coal measures, this paper brings forward a scheme of coalfield tectonic divisional units and the definition of the coal-controlling structural styles in the northern Qaidam Basin. The structure control of the distribution of coal measures is further discussed. Several stages of regional tectonic activities since the Indosinian has led to the distribution of coal measures into the characteristics of zonation from the north to south and block from east to west. The results indicate that the structural deformations are the most intense in the front of the three uplifted belts, which are characterized by the combination of thrusts. The coal measures are uplifted to the shallow formations, and are easy to be exploited, but the scale of mines is small because of serious damages by the coal distribution. On the contrary, the stress and strain are weak in the three depressions, with the coal-controlling structural styles being mainly the thrust-fold and thrust-monocline combinations. The distribution of coals in the depressions is relatively stable. The shallower part of the depression will become the key areas for exploration and development of coal resources in the northern Qaidam Basin.

  9. Structure of the manganese superoxide dismutase from Deinococcus radiodurans in two crystal forms

    Energy Technology Data Exchange (ETDEWEB)

    Dennis, Rebecca J.; Micossi, Elena; McCarthy, Joanne [Macromolecular Crystallography Group, European Synchrotron Radiation Facility, 38043 Grenoble CEDEX 9 (France); Moe, Elin [The Norwegian Structural Biology Centre, University of Tromsø, N-9037 Tromsø (Norway); Gordon, Elspeth J.; Kozielski-Stuhrmann, Sigrid; Leonard, Gordon A.; McSweeney, Sean, E-mail: mcsweeney@esrf.fr [Macromolecular Crystallography Group, European Synchrotron Radiation Facility, 38043 Grenoble CEDEX 9 (France)

    2006-04-01

    The crystal structures of two crystal forms of manganese superoxide dismutase (Mn-SOD) from the radiation-resistant bacterium D. radiodurans are reported and compared with the crystal structure of Mn-SOD from E. coli. The structure of the manganese superoxide dismutase (Mn-SOD; DR1279) from Deinococcus radiodurans has been determined in two different crystal forms. Both crystal forms are monoclinic with space group P2{sub 1}. Form I has unit-cell parameters a = 44.28, b = 83.21, c = 59.52 Å, β = 110.18° and contains a homodimer in the asymmetric unit, with structure refinement (R = 16.8%, R{sub free} = 23.6%) carried out using data to d{sub min} = 2.2 Å. Form II has unit-cell parameters a = 43.57, b = 87.10, c = 116.42 Å, β = 92.1° and an asymmetric unit containing two Mn-SOD homodimers; structure refinement was effected to a resolution of 2.0 Å (R = 17.2%, R{sub free} = 22.3%). The resulting structures are compared with that of Mn-SOD from Escherichia coli, with which they are shown to be essentially isostructural.

  10. Analysis on Structural Control of Coal Distribution in the Northern Qaidam Basin, NW China

    Institute of Scientific and Technical Information of China (English)

    LIU Tianji; WANG Tong; ZHAN Wenfeng

    2008-01-01

    The distribution of the Jurassic coal measures in the northern Qaidam Basin is obviously controlled by the regional structures. Based on the existing data of coalfield exploration and combined with the analysis of coalfield basement structures, features of the main faults, and the distribution of coal measures, this paper brings forward a scheme of coalfield tectonic divisional units and the definition of the coal-controlling structural styles in the northern Qaidam Basin. The structure control of the distribution of coal measures is further discussed. Several stages of regional tectonic activities since the Indosinian has led to the distribution of coal measures into the characteristics of zonation from the north to south and block from east to west. The results indicate that the structural deformations are the most intense in the front of the three uplifted belts, which are characterized by the combination of thrusts. The coal measures are uplifted to the shallow formations, and are easy to be exploited, but the scale of mines is small because of serious damages by the coal distribution. On the contrary, the stress and strain are weak in the three depressions, with the coal-controlling structural styles being mainly the thrust-fold and thrust-monocline combinations. The distribution of coals in the depressions is relatively stable. The shallower part of the depression will become the key areas for exploration and development of coal resources in the northern Qaidam Basin.

  11. ZnSnS3: Structure Prediction, Ferroelectricity, and Solar Cell Applications

    Directory of Open Access Journals (Sweden)

    Radi A. Jishi

    2016-01-01

    Full Text Available The rapid growth of the solar energy industry is driving a strong demand for high performance, efficient photoelectric materials. In particular, ferroelectrics composed of earth-abundant elements may be useful in solar cell applications due to their large internal polarization. Unfortunately, wide band gaps prevent many such materials from absorbing light in the visible to mid-infrared range. Here, we address the band gap issue by investigating the effects of substituting sulfur for oxygen in the perovskite structure ZnSnO3. Using evolutionary methods, we identify the stable and metastable structures of ZnSnS3 and compare them to those previously characterized for ZnSnO3. Our results suggest that the most stable structure of ZnSnS3 is the monoclinic structure, followed by the metastable ilmenite and lithium niobate structures. The latter structure is highly polarized, possessing a significantly reduced band gap of 1.28 eV. These desirable characteristics make it a prime candidate for solar cell applications.

  12. Phytotoxicity, structural and computational analysis of 2-methyl-1,5-diarylpentadienones

    Science.gov (United States)

    Din, Zia Ud; Rodrigues-Filho, Edson; de Cassia Pereira, Viviane; Gualtieri, Sonia Cristina Juliano; Deflon, Victor Marcelo; da Silva Maia, Pedro Ivo; Kuznetsov, Aleksey E.

    2017-08-01

    In our studies aimed to produce new chemicals used in weed control, 2-methyl-1,5-diarylpentadienones were synthesized by the reaction of p-methoxybenzaldehyde, p-nitrobenzaldehyde and p-N,N-dimethylbenzaldehyde, respectively, with 2-butanone, resulting in four model compounds. The phytotoxicity of these compounds against wheat coleoptiles and Sesame seedling was observed at μM concentrations, indicating good potential for their usage in weed management in the field. Spectroscopic and computational studies were performed in order to gain understanding on their mechanisms of action and to clarify some structural complexities due existence of conformers and substituent effects. These compounds probably act as hydroxyphenylpyruvate dioxygenase inhibitors. The tested compounds were characterized by spectroscopic and single crystal X-ray diffraction analyses. Solid crystalline state of the compound A (2-Methyl-1-(p-methophyphenyl)-5-(phenyl)-diarylpentadienone) is observed in the monoclinic space group P21/c with unit cell dimensions a = 14.3366(4) Å, b = 11.3788(4) Å, c = 9.6319(3) Å, β = 96.596, V = 1560.88(9) Å3 and Z = 4. Compound C (2-Methyl-1-(p-methophyphenyl)-5-(p-nitrophenyl)-diarylpentadienone) crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 17.8276(9) Å, b = 7.3627(4) Å, c = 12.9740(6) Å, β = 107.6230(10), V = 1623.04(14) Å3 and Z = 4. LC-UV-MS analysis furnished important data helpful for their characterization. The spectroscopic data and computational (DFT) analysis revealed the fact that each of the compounds A-D occurs in solution as four conformers.

  13. Synthesis, Crystal Structure and Characterization of Two Rare Earth Substituted Keggin-Type Germanotungstates

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Two germanotungstates based on the dysprosium cations and monovacant Keggin anions [GeW11O39]8-,[(CH3)4N]105H3.5[Dy(H2O)2(GeW11O39)]*1.5H2O(1) and [Cu(Hen)(en)]2[Cu(H20)3]0.5{[Cu(H2en)(Hen)]-[Cu(H2O)3]0.5[Dy(GeW11O39)2]}·1.25H2O(2), have been synthesized and characterized by elemental analysis, in-ductively coupled plasma (ICP) analysis, IR spectroscopy, thermal analysis, and single-crystal X-ray diffraction.Crystal data for 1: monoclinic, space group C2/c with cell dimensions of a:2.8201(5) nm, b:2.2885(3) nm, c=2.4033(4) nm, β=123.875(2)°, V=12.878(4) nm3, Z=8,μ=21.239 mm-1; and for 2: monoclinic, space group P21/n with cell dimensions of a=2.12808(5) nm, b=1.63834(4) nm, c=3.18074(4) nm, β=93.760(2)°, V=11.0658(5) nm3, Z=4,μ=24.803 mm-1. The Dy3+/[GeW11O39]8- ratio of compound 1 is 1:1, and it displays an interesting one dimensional chainlike arrangement. And the Dy3+/[GeW11O39]8- ratio of compound 2 is 1:2, and it shows a typical dimeric structure.

  14. Synthesis, Crystal Structure, Thermal Decomposition and Sensitivity Properties of (AIM)(HTNR) and (AIM)(PA)

    Institute of Scientific and Technical Information of China (English)

    TANG Zhan; YANG Li; QIAO Xiao-jing; WU Bi-dong; ZHANG Tong-lai; ZHOU Zun-ning; YU Kai-bei

    2012-01-01

    Two new energetic compounds (AIM)(HTNR) and (AIM)(PA)(AIM=2-azidoimidazole,TNR=2,4,6-trinitroresorcinol,PA=picric acid) have been prepared by AIM(2-azidoimidazolium) and TNR(2,4,6-trinitroresorcinol) or PA(picric acid) and characterized by elemental analysis and FTIR spectrum.Their crystal structures were determined by X-ray single-crystal diffraction analysis.The obtained results show that (AIM)(HTNR) crystal belongs to monoclinic,P2(1)/c space group,a=1.1306(2) nm,b=0.70305(14) nm,c=1.7398(4) nm,β=106.91°,V=1.3231(5) nm3,Dc=1.778 g/cm3,Z=4,R1=0.0524,wR2[I>2σ(I)]=0.1067 and S=1.092 and (AIM)(PA) crystal belongs to monoclinic P21/c space group,a=0.80303(16) nm,b=0.81395(16) nm,c=2.0471(4) nm,β=93.93(3)°,V=1.3349(5) nm3,Dc=1.683g/cm3,Z=4,R1=0.0784,wR2[I>2σ(I)]=0.1814 and S=1.098.Both the compounds have electrostatic attraction and hydrogen bonds,which contribute to making the constructions more stable.The decomposition of the two compounds was studied via differential scanning calorimetry(DSC) and thermogravimetry-derivative thermogravimetry(TG-DTG)techniques at a heating rate of 10 ℃/min,and the results show that both the compounds underwent one intensive exothermic decomposition stage.Sensitivity tests reveal that the title compounds were insensitive to friction and impact and sensitive to flame and could be applied in potential pyrotechnics.

  15. {sup 13}C solid-state NMR analysis of heterogeneous structure of beeswax in native state

    Energy Technology Data Exchange (ETDEWEB)

    Kameda, Tsunenori [National Institute of Agrobiological Sciences, Tsukuba, Ibaraki, 305-8634 (Japan)

    2005-12-21

    I investigated the molecular structure of natural wax from Japanese bees (Apis cerana japonica) in its native state (neither purified nor recrystallized) by {sup 13}C and {sup 1}H solid-state NMR. Two strong {sup 13}C peaks at 32.9 and 34.0 ppm were attributed to signals from internal-chain methylene carbons [int-(CH{sub 2})] in two types of crystal form. The peak at 32.9 ppm was assigned to an orthorhombic crystal form, and that at 34.0 ppm was assigned to a triclinic or monoclinic form. In both crystalline regions, bi-exponential decay of {sup 13}C spin-lattice relaxation [T{sub 1}(C)] for the crystalline peaks due to chain diffusion was observed. {sup 1}H spin-lattice relaxation [T{sub 1}(H)] values for protons of the CH{sub 3} group and for int-(CH{sub 2}) in the crystalline and amorphous regions were identical; this was interpreted as being due to averaging of the T{sub 1}(H) relaxation rates via spin diffusion. In contrast, although the T{sub 1{sub {rho}}}(H) decay curves for protons of the CH{sub 3} group and for int-(CH{sub 2}) in the amorphous and orthorhombic forms were almost identical, those of the triclinic or monoclinic forms were different. This unhomogeneous character of T{sub 1{sub {rho}}}(H) was interpreted as resulting from differences in the molecular composition of each crystal form. Moreover, two components with long and short {sup 1}H spin-spin relaxation [T{sub 2}(H)] values, arising from the mobile and rigid phases, respectively, were observed at above about -30 deg. C.

  16. Syntheses and Crystal Structures of Two VO(IV) Schiff Base Complexes with Oxyammonia Ligand

    Institute of Scientific and Technical Information of China (English)

    李连之; 许涛; 王大奇; 牛梅菊; 冀海伟

    2004-01-01

    Two novel VO(IV) Schiff base complexes, VO(SALHA)2[SALHA: salicyaldehydeoxyammonia] and VO(o-VANHA)2 [o-VANHA: o-vanillin-oxyammonia], have been synthesized with salicyaldehyde or o-vanilline, hydroxylammonium chloride and vanadyl sulfate in absolute methanol, and their crystal structures were determined by single-crystal X-ray diffraction. The vanadium(IV) centers in both complexes are five-coordinate in a distorted square pyramidal geometry. VO(SALHA)2 (C14H12N2O5V, Mr = 339.20) crystallizes in the monoclinic system, space group P21/n with a = 14.716(9), b = 7.175(5), c = 14.716(9) A, β = 113.130(7), V = 1428.8(15) A3, Z = 4, Dc = 1.577 g/cm3, β = 0.71073 A, μ(MoKα) = 0.720 mm-1, F(000) = 692, the final R = 0.0466 and wR = 0.0829 for 1561 observed reflections (I > 2σ(I)). VO(o-VANHA)2 (C16H16N2O7V, Mr = 399.25) is of monoclinic, space group P21/n with a = 11.386(12), b = 10.405(10), c = 14.627(15) A, β = 93.654(19), V = 1729(3) A3, Z = 4, Dc = 1.533 g/cm3, β = 0.71073 A, μ(MoKα) = 0.615 mm-1, F(000) = 820, the final R = 0.0513 and wR = 0.1129 for 1235 observed reflections (I > 2σ(I)).

  17. 13C solid-state NMR analysis of heterogeneous structure of beeswax in native state

    Science.gov (United States)

    Kameda, Tsunenori

    2005-12-01

    I investigated the molecular structure of natural wax from Japanese bees (Apis cerana japonica) in its native state (neither purified nor recrystallized) by 13C and 1H solid-state NMR. Two strong 13C peaks at 32.9 and 34.0 ppm were attributed to signals from internal-chain methylene carbons [int-(CH2)] in two types of crystal form. The peak at 32.9 ppm was assigned to an orthorhombic crystal form, and that at 34.0 ppm was assigned to a triclinic or monoclinic form. In both crystalline regions, bi-exponential decay of 13C spin-lattice relaxation [T1(C)] for the crystalline peaks due to chain diffusion was observed. 1H spin-lattice relaxation [T1(H)] values for protons of the CH3 group and for int-(CH2) in the crystalline and amorphous regions were identical; this was interpreted as being due to averaging of the T1(H) relaxation rates via spin diffusion. In contrast, although the T_{{1}_{\\rho}}(H) decay curves for protons of the CH3 group and for int-(CH2) in the amorphous and orthorhombic forms were almost identical, those of the triclinic or monoclinic forms were different. This unhomogeneous character of T_{{1}_{\\rho}}(H) was interpreted as resulting from differences in the molecular composition of each crystal form. Moreover, two components with long and short 1H spin-spin relaxation [T2(H)] values, arising from the mobile and rigid phases, respectively, were observed at above about -30 °C.

  18. Crystal structure analysis and chiral recognition study of Delta-[Ru(bpy)2(py)2][(+)-O,O'-dibenzoylD-tartrate].12H2O and Lambda-[Ru(bpy)2(py)2][(-)-O,O'-dibenzoyl-L-tartrate].12H2O.

    Science.gov (United States)

    Kolp, B; Viebrock, H; von Zelewsky, A; Abeln, D

    2001-03-12

    The molecular structure and crystal-packing mode of the enantiopure chiral building blocks Delta-[Ru(bpy)(2)(py)(2)][(+)-O,O'-dibenzoyl-D-tartrate].12H(2)O (I) and Lambda-[Ru(bpy)(2)(py)(2)][(-)-O,O'-dibenzoyl-L-tartrate].12H(2)O (II) have been determined by single-crystal X-ray diffraction data. This study proposes a model of how the L- and D-dibenzoyltartrate anions recognize the chirality of the hydrophobic [Ru(bpy)(2)(py)(2)](2+) complex. The monoclinic unit cell contains four complex cations, four tartrate anions, and 48 water molecules. Since there are no possibilities to form hydrogen bonds between the cations and anions, chiral recognition is due to crystal packing. Two benzoyl rings of two different tartrate anions are gripping the two bpy-planes of the Ru-complex. Further a third benzoyl ring from a tartrate anion is packed between the two pyridine rings, favoring one enantiomeric form to crystallize from aqueous solution. Crystal structure data for I at 153 K: a = 15.342(3) A, b = 19.200(4) A, c = 18.872(4) A, beta = 104.841(3) degrees, monoclinic space group C(2), R(1)= 0.0239 (I > 2sigma(I)), R(2) = 0.0606, Flack parameter = 0.0115 (with esd 0.0166). For II at 293 K: a = 15.376(4) A, b = 19.388(11) A, c = 19.085(7) A, beta = 105.11(2) degrees, monoclinic space group C121, R(1)= 0.0686 (I > 2sigma(I)), R(2) = 0.1819, Flack parameter = -0.0100 (with esd 0.0521).

  19. Structure of LaH(PO sub 3 H) sub 2. 3H sub 2 O. Structure de LaH(PO sub 3 H) sub 2. 3H sub 2 O

    Energy Technology Data Exchange (ETDEWEB)

    Loukili, M. (Ecole Superieure de Technologie, Fes (Morocco). Dept. Genie Chimique); Durand, J.; Larbot, A.; Cot, L. (Ecole Nationale Superieure de Chimie de Montpellier, 34 (France). Lab. de Physicochimie des Materiaux); Rafiq, M. (Faculte des Sciences, Fes (Morocco). Lab. de Chimie Minerale Appliquee)

    1991-03-15

    Lanthanum hydrogen bis(hydrogenphosphite) trihydrate, LaH(Po{sub 3}H){sub 2}.3H{sub 2}O, M{sub r}=353.8, monoclinic, P2{sub 1}/c, a=9.687 (3), b=7.138 (2), c=13.518 A, {beta}=104.48 (3) deg, V=905.0 (5) A{sup 3}, Z=4, D{sub m}=2.56 (2), D{sub x}=2.598 Mg m{sup -3}, {lambda}(MoK{alpha})=0.71073 A, {mu}(MoK{alpha})=5.103 mm{sup -1}, F(000)=672, T=300 K, R=0.032 for 1018 independent observed reflections. The structure contains two phosphite anions connected by a hydrogen bond. The La{sup 3+} cation is eight coordinated by seven O atoms from phosphite anions and one O atom of a water molecule. (orig.).

  20. A simple coordination complex exhibiting colour change on slight structural modification: Synthesis and crystal structures of violet and yellow forms of [NiII(opda)2(NCS)2] (opda = orthophenylenediamine)

    Indian Academy of Sciences (India)

    Sabbani Supriya; Samar K Das

    2010-09-01

    The violet-coloured compound [NiII(opda)2(NCS)2] (1) undergoes colour change to strawyellow colour retaining its molecular composition on standing over long period of time at room temperature in the solid state. Compound 1 (violet form) and its yellow-form [NiII(opda)2(NCS)2] (2) (opda = orthophenylenediammine) have been characterized by routine spectroscopic methods and single crystal X-ray diffraction analysis. Compound 1 crystallizes in monoclinic space group 21/ and its yellow form (compound 2) retains same space group. Their crystal structures show an intricate supramolecular network based on N-H$\\cdots$S hydrogen bonds, that involve amine and thiocyanate groups coordinated to nickel(II).

  1. Synthesis and Crystal Structure of [{Cd(hmbdc)(H2O)3}·2H2O]n

    Institute of Scientific and Technical Information of China (English)

    HU Yue-Hua; WANG Yan; WANG Zuo-Wei; LI Yi-Zhi; ZHENG He-Gen

    2007-01-01

    A novel coordination polymer [{Cd(hmbdc)(H2O)3}·2H2O]n (hmbdc=5-hydroxy- isophthalic acid) has been synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c, with a=9.599(3), b=18.699(5), c=7.557(2) (A), β= 108.198(4)°, V=1288.6(6) (A)3, Z=4, Mr=382.60, Dc=1.972 g/cm3, F(000)=760, μ=1.740, the final R=0.0555 and wR=0.0995 for 1732 observed reflections with Ⅰ > 2σ(Ⅰ). The structural analysis shows that the intermolecular hydrogen bonds and π-π interactions result in a three-dimensional supramolecular framework.

  2. Synthesis and Crystal Structure of Palladium(Ⅱ) Complex with 2,2'-Bipyridine-3,3'-dicarboxylic Acid

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The title complex Pd(H2BDA)Cl2(2DMSO (C16H14Cl2N2O6PdS2, H2BDA = 2,2'- bipyridine-3,3'-dicarboxylic acid) has been synthesized and characterized by IR spectra, elemental analysis and 1H NMR spectra. Its structure was determined by single-crystal X-ray diffraction analysis. The complex crystallizes in the monoclinic system, space group P21/c with a = 1.3604(6), b = 1.2606(6), c = 1.3521(6) nm, β = 103.677(7)°, V = 2.2530(17) nm3, Mr = 571.75, Z = 4, Dc = 1.686 g/cm3, μ = 1.280 mm-1, F(000) = 1136, R = 0.0405 and wR = 0.0908. The complex presents a planar quadrangle arrangement and is assembled via hydrogen bonds.

  3. Structural and magnetic anomalies among the spin-chain compounds, Ca3Co1+Ir1-O6

    Indian Academy of Sciences (India)

    S Rayaprol; Kausik Sengupta; E V Sampathkumaran

    2003-10-01

    The results of X-ray diffraction, and ac and dc magnetisation as a function of temperature are reported for a new class of spin-chain oxides, Ca3Co1+Ir1-O6. While the = 0.0, 0.3, 0.5 and 1.0 are found to form in the K4CdCl6-derived rhombhohedral (space group $\\bar{3}$) structure, the = 0.7 composition is found to undergo a monoclinic distortion in contrast to a literature report. Apparently, the change in the crystal symmetry with x manifests itself as a change in the sign of paramagnetic Curie temperature for this composition as though magnetic coupling sensitively depends on such crystallographic distortions. All the compositions exhibit spin-glass anomalies with an unusually large frequency dependence of the peak temperature in susceptibility in a temperature range below 50 K, interestingly obeying Vogel-Fulcher relationship even for the stoichiometric compounds.

  4. Heterophase-structured nanocrystals as superior supports for Ru-based catalysts in selective hydrogenation of benzene

    OpenAIRE

    Zhikun Peng; Xu Liu; Shuaihui Li; Zhongjun Li; Baojun Li; Zhongyi Liu; Shouchang Liu

    2017-01-01

    ZrO2 heterophase structure nanocrystals (HSNCs) were synthesized with tunable ratios of monoclinic ZrO2 (m-ZrO2) to tetragonal ZrO2 (t-ZrO2). The phase mole ratio of m-ZrO2 versus t-ZrO2 in ZrO2 HSNCs was tuned from 40% to 100%. The concentration of the surface hydroxyl groups on m-ZrO2 is higher than that on t-ZrO2. ZrO2 HSNCs have different surface hydroxyl groups on two crystalline phases. This creates more intimate synergistic effects than their single-phase counterparts. The ZrO2 HSNCs w...

  5. Synthesis, structural, optical, thermal and dielectric studies on new organic nonlinear optical crystal by solution growth technique.

    Science.gov (United States)

    Prakash, M; Geetha, D; Lydia Caroline, M

    2013-04-15

    Single crystals of L-phenylalanine-benzoic acid (LPBA) were successfully grown from aqueous solution by solvent evaporation technique. Purity of the crystals was increased by the method of recrystallization. The XRD analysis confirms that the crystal belongs to the monoclinic system with noncentrosymmetric space group P21. The chemical structure of compound was established by FT-NMR technique. The presence of functional groups was estimated qualitatively by Fourier transform infrared analysis (FT-IR). Ultraviolet-visible spectral analyses showed that the crystal has low UV cut-off at 254 nm combined with very good transparency of 90% in a wide range. The optical band gap was estimated to be 6.91 eV. Thermal behavior has been studied with TGA/DTA analyses. The existence of second harmonic generation (SHG) efficiency was found to be 0.56 times the value of KDP. The dielectric behavior of the sample was also studied for the first time.

  6. Crystal structure of CsCrAs2O7, a new member of the diarsenate family

    Directory of Open Access Journals (Sweden)

    Mohamad Alem Bouhassine

    2015-06-01

    Full Text Available Caesium chromium(III diarsenate(V, CsCrAs2O7, was prepared by solid-state reactions. The title structure consists of isolated CrO6 octahedra and As2O7 diarsenate groups, sharing corners to build up a three-dimensional [CrAs2O7]− anionic framework. In this framework, channels extending parallel to [001] are present in which the ten-coordinate Cs+ ions reside. CsCrAs2O7 is isotypic with the monoclinic AIMIIIX2O7 (AI = alkali metal; MIII = Al, Cr, Fe; X = As, P type I family of compounds crystallizing in the space group P21/c.

  7. Synthesis and Crystal Structure of a N,N,N'-tri(2-hydroxy-5-methylbenzyl)-l,2-ethanediamine

    Institute of Scientific and Technical Information of China (English)

    WANG Nuan-Sheng; WANG Yong-Tao; LI Jun-Ying; LI Tian-Duo

    2011-01-01

    An aminophenol ligand, N,N,N'-tri(2-hydroxy-5-methylbenzyl)-l,2-ethanediamine, was prepared through the Marmich reaction, and structurally characterized by NMR, IR, MS and single-crystal X-ray diffraction. The title compound (C26H32N2O3, Mr = 420.54) belongs to the monoclinic system, space group P21/n with a = 8.6233(14), b = 10.2655(16), c = 26.017(4) A, β = 95.797(2)°, V = 2291.3(6) A^3, Z = 4, the final R = 0.0461 and wR = 0.1139 for 4267 unique reflections (Rint = 0.028) with 11691 observed ones (I〉 2a(I)).

  8. Magnetism, structure, and charge correlation at a pressure-induced Mott-Hubbard insulator-metal transition

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Y.; Jaramillo, R.; Banerjee, A.; Honig, J. M.; Rosenbaum, T. F. (X-Ray Science Division); (Univ. of Chicago); (Harvard Univ.); (Purdue Univ.)

    2011-01-01

    We use synchrotron x-ray diffraction and electrical transport under pressure to probe both the magnetism and the structure of single-crystal NiS{sub 2} across its Mott-Hubbard transition. In the insulator, the low-temperature antiferromagnetic order results from superexchange among correlated electrons and couples to a (1/2, 1/2, 1/2) superlattice distortion. Applying pressure suppresses the insulating state, but enhances the magnetism as the superexchange increases with decreasing lattice constant. By comparing our results under pressure to previous studies of doped crystals, we show that this dependence of the magnetism on the lattice constant is consistent for both band broadening and band filling. In the high-pressure metallic phase the lattice symmetry is reduced from cubic to monoclinic, pointing to the primary influence of charge correlations at the transition. There exists a wide regime of phase separation that may be a general characteristic of correlated quantum matter.

  9. The low-temperature structural behavior of sodium 1-carba-closo-decaborate: NaCB9H10

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Hui; Tang, Wan Si; Zhou, Wei; Tarver, Jacob D.; Stavila, Vitalie; Brown, Craig M.; Udovic, Terrence J.

    2016-11-01

    Two ordered phases of the novel solid superionic conductor sodium 1-carba-closo-decaborate (NaCB9H10) were identified via synchrotron x-ray powder diffraction in combination with first-principles calculations and neutron vibrational spectroscopy. A monoclinic packing of the large ellipsoidal CB9H10- anions prevails at the lowest temperatures, but a first-order transformation to a slightly modified orthorhombic packing is largely complete by 240 K. The CB9H10- anion orientational alignments and Na+ cation interstitial sitings in both phases are arranged so as to minimize the cation proximities to the uniquely more positive C-bonded H atoms of the anions. These results provide valuable structural information pertinent to understanding the relatively low-temperature, entropy-driven, order-disorder phase transition for this compound.

  10. Synthesis and Crystal Structure of 4-(4,6-dimethoxyl -pyrimidin-2-yl)-3-thiourea Carboxylic Acid Methyl Ester

    Institute of Scientific and Technical Information of China (English)

    HUANG Jie; SONG Ji-Rong; REN Ying-Hui; XU Kang-Zhen; MA Hai-Xia

    2006-01-01

    The title compound 4-(4,6-dimethoxylpyrimidin-2-yl)-3-thiourea carboxylic acid methyl ester was synthesized by the reaction of 2-amino-4,6-dimethoxyl pyrimidine, potassium thiocyanate and methyl chloroformate in ethyl acetate. Single crystals suitable for X-ray measurement were obtained by recrystallization with the solvent of dimethyl formamide at the room temperature. The structure was characterized by elemental analysis and IR and determined by X-ray diffraction analysis. Crystallographic data: C9H12N4O4S, Mr = 272.29, monoclinic, space group C2/m with a = 1.6672(3), b = 0.66383(12), c = 1.1617(2) nm, β = 109.275(2)°, V = 1.2136(4) nm3, Dc = 1.490 g/cm3, μ = 0.281 mm-1, F(000) = 568, Z = 4, R1 = 0.0341and wR2 = 0.1042.

  11. Synthesis and Crystal Structure of 3,3'-(4-Dimethylaminobenzylidene)- bis-(4-hydroxycoumarin)

    Institute of Scientific and Technical Information of China (English)

    LV Chang-Wei; WU Yao-Ping; LIU Jian; JIA Xin-Gang

    2012-01-01

    The title compound 3,3'-(4-dimethylaminobenzylidene)-bis-(4-hydroxycoumarin) 3 was synthesized by the reaction of 4-hydroxycoumarin with 4-dimethylaminobenzaldehyde, and its chemical structure was determined by X-ray single-crystal diffraction. It crystallizes in monoclinic, space group P21/n with a = 11.698(2), b = 10.882(2), c = 16.594(3) A, β = 90.69(3)°, V = 2112.1(7) A3, Z = 4, F(000) = 952, Dc = 1.432 Mg/m3, Mr = 455.45,μ= 0.102 mm-1, 2 = 0.71073 A, the final R = 0.0779 and wR = 0.2143 for 3031 observed reflections with I 〉 2σ(I).

  12. The effect of Gd doping on the atomic and electronic structure of HfO2 thin films.

    Science.gov (United States)

    Ketsman, Ihor; Sokolov, Andrei; Belashchenko, Kirill; Dowben, Peter; Losovyj, Yaroslav; Tang, Jinke; Wang, Zhenjun

    2008-03-01

    HfO2 is a promising oxide for many applications, including high-k gate dielectric for CMOS devices. In addition, Gd-doped HfO2 could lead to a dilute magnetic semiconductor and provide an efficient neutron detection medium due to huge neutron absorption cross section of Gd. Gd-doped HfO2 films deposited on both p-type and n-type silicon by PLD retain monoclinic phase at small doping levels, but can be stabilized in fluorite phase by increased doping [1]. At small doping levels, photoemission measurements indicate n-type character of the films as a result of overcompensation with oxygen vacancies. Depending on a doping level, the films form heterojunctions with good rectifying properties on n- or p-type silicon. Preliminary results show the potential ability of the formed diode structures to detect neutrons. [1] Ya.B.Losovyj, I.Ketsman et al.,APL, 91, 132908, (2007)

  13. Synthesis and Crystal Structure of A New Armed-tetraazacrown Ether and Its Liquid Membrane Transport of Alkali Metal Cations

    Institute of Scientific and Technical Information of China (English)

    马淑兰; 朱文祥; 董淑静; 郭倩玲; 佘远斌

    2003-01-01

    A new tetra-N-substituted tetraazacrown ether derivative, 4,7,13,16-tetra ( 2-cyanobenzyl)-1, 10-dioxa-4, 7, 13, 16-tetraazacy-dooctademne, C44H48N8O2, has been synthesized and struc-turally characterized. It crystallizes in the monoclinic system,Slmeegroup P21/c with a = 1.1176(3) nm, b =2.1906(7) nm,c=0.8430(3)nm, V=2.0132(10)nm3, β = 102.740(5)°,Z=4, Dc= 1.189 g/cm3, final R1=0.0460, wR2=0.0803.The liquid membrane transports of alkali metal cations using the new macrocyde as the ion-carrier were also studied. Com-pared with some macrocyclic ligands, our newly synthesized lig.and showed a good selectivity ratio for Na Na+/Li+.

  14. Crystal Structure and Luminescence Property of Lanthanide Complexes with 2-Fluorobenzoic Acid and 2,2'-Bipyridine

    Institute of Scientific and Technical Information of China (English)

    Li Xia; Zhang Zhuoyong; Song Haibin

    2005-01-01

    The two compounds of [Ln(2-FBA)3·2,2'-bpy]2 (2-FBA=2-fluorobenzoato, 2,2'-bpy=2,2'-bipyridine, Ln=Eu(1), Dy(2)) were synthesized and their structures were determined by X-ray diffraction method. Crystallized complexes 1 and 2 are isomorphous, monoclinic system with P21/n space group. The two complexes are binuclear molecule with an inversion center. The two lanthanide ions are linked by four bridged 2-FBA ligands and each lanthanide ion is further bonded to one chelated bidentate 2-FBA ligand and one 2,2'-bipyridine molecule. The coordination number of metal ion is eight. The europium complex exhibits strong red fluorescence. 5D0→7Fj (j= 1~4) transition emission of Eu3+ ion was observed.

  15. First-principles studies of phase transition and structural stability of SrC2 under pressure

    Science.gov (United States)

    Lu, Yi-Lin; Zhao, Hui

    2014-09-01

    Pressure-induced phase transitions in SrC2 are investigated using the first-principles plane wave pseudopotential method within the generalized gradient approximation. The phase transition from monoclinic phase (CaC2-II-type, space group C2/c) to trigonal (CaC2-VII-type, space group R\\bar {3}m) structure is predicted to occur at 10.4 GPa. The high-pressure phase is thermodynamic, mechanically and dynamically stable, as verified by the calculations of its formation energy, elastic stiffness constants and phonon dispersion. Further the electronic analysis predicates this high-pressure phase to be an insulator. When increasing pressure, the ionic bond between C and Sr is strengthened, as well is the covalent bond between C and C, however, the increase of the ionic interaction between Sr and C preponderates over that of the covalent bond interaction, so the gap is narrowed.

  16. Synthesis and Crystal Structure of K3[HO{VO(O2)2}2]·H2O

    Institute of Scientific and Technical Information of China (English)

    张红艳; 黄尊行; 郭鸿旭

    2004-01-01

    The title compound K3[HO{VO(O2)2}2]·H2O has been synthesized and its crystal structure was determined by X-ray diffraction method. The crystal is of monoclinic, space group P21/c with a = 6.7078(3), b = 9.9539(6), c = 15.8182(9)A, β = 93.702(3)0, V = 1053.96(10)A3, Mr = 414.20, Dc = 2.610 g/cm3, Z = 4, λ(MoKα) = 0.71073A, F(000) = 808, μ = 3.014 mm-1, the final R = 0.0173 and wR = 0.0466 for 2178 observed reflections with I > 2σ(I). X-ray diffraction reveals that the coordination polyhedra of V atoms are not chemically equivalent: the V(1) and V(2) polyhedra can be described as pentagonal pyramid and pentagonal bipyramid, respectively.

  17. Synthesis and crystal structure of a new organic compound: Bis(4,4'-diaminodiphenylmethane) (4,4'-diammoniodiphenylmethane) dichloride monohydrate

    Science.gov (United States)

    Wamani, W.; Belhouchet, M.; Mhiri, T.

    2013-01-01

    A new organic compound with the formula C39H46Cl2N6O was synthesized from aqueous solution of 4,4'-diaminodiphenylmethane and hydrochloric acid at room temperature. This compound crystallizes in the monoclinic space group C2: a = 25.6525(16), b = 5.7107(3), c = 13.7777(8) Å, β = 118.862(2)°, V = 1767.64(22) Å3 and Z = 2, giving D x = 1.288 g cm-3. The refinement converged to R 1 = 0.027 and wR 2 = 0.0649. The structural arrangement can be described as infinite layers parallel to bc plane. In these layers cations and non protonated molecules are linked with N-H...N hydrogen bonds building [C39H44N6]2+ organic clusters. These clusters, in turn, are linked by N-H...Cl and O-H...Cl hydrogen bonds.

  18. Distribution Structures

    NARCIS (Netherlands)

    Friedrich, H.; Tavasszy, L.A.; Davydenko, I.

    2013-01-01

    Distribution structures are important elements of the freight transportation system. Goods are routed via warehouses on their way from production to consumption. This chapter discusses drivers behind these structures, logistics decisions connected to distribution structures on the micro level, and

  19. Crystal Structure Analysis of 6,7-di-O-Methyl-Quercetagetin-3-O--D-Glucopyranoside dihydrate Isolated from Urena sinuata L

    Directory of Open Access Journals (Sweden)

    Adakarleny Sosa

    2011-12-01

    Full Text Available In the present work, the structural analysis of 6,7-di-O-methyl-quercetagetin-3-O-β-D-glucopyranoside dihydrate (I, which was isolated from Urena sinuata L. (dog wart collected in Táchira-Venezuela, was achieved by single crystal X-ray diffraction. Compound I crystallizes in the monoclinic system, space group C2 (No. 5 with unit cell parameters a = 29.289(3 Å; b = 6.6352(7 Å; c = 14.6533(13 Å; β = 113.636(6°; V = 2608.8(5 Å3; Z = 4. The structure refinement converged to R = 0.0421, wR2 = 0.1195, S = 1.02. This is the first X-ray report of this compound obtained from U. sinuata L.

  20. Synthesis and Crystal Structure of the Ladder-like Organotin Complex: μ-pentaoxygen bridged penta(bis-benzyltin) bis-salicylate

    Institute of Scientific and Technical Information of China (English)

    WANG Jian-Qiu; CHEN Zhi-Min; ZENG Rong-Ying; KUANG Dai-Zhi; FENG Yong-Lan; ZHANG Fu-Xing

    2005-01-01

    A novel organotin complex of μ-pentaoxygen bridged penta(bis-benzyltin) bis- salicylate has been synthesized by the reaction of bis-benzyltin oxide and salicylic acid and its struc- ture has been determined by X-ray diffraction. The crystal belongs to monoclinic, space group P21/n with a = 1.7206(5), b = 2.1401(6), c = 2.1488(6) nm, β = 93.325(5)o, V = 7.899(4) nm3, Z = 4, Dc = 1.564 g/cm3, μ(MoKα) = 16.17 cm-1, Mr = 1859.94, F(000) = 3692, R1 = 0.0755 and wR2 = 0.1557. According to structural analysis, the coordination geometry of tin is a distorted trigonal bipyramid, and the ladder-like structure is shaped by four Sn2O2 planar four-membered rings.

  1. Synthesis and Crystal Structure of N-[4-(4-Methyl-phenylsulfamoyl)-phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

    Institute of Scientific and Technical Information of China (English)

    WANG Jian-Guo; XIAO Yong-Jun; LI Zheng-Ming; SONG Hai-Bin

    2007-01-01

    The crystal structure of the title compound (C17H16N4O3S2, Mr = 388.46) has been determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c with a = 13.688(2), b = 16.704(3), c = 8.3308(12) (A), β = 99.474(6)o, V = 1878.8(5) (A)3, Mr = 388.46, Z = 4, Dc = 1.373 g/cm3, μ = 0.308 mm-1, F(000) = 808, R = 0.0389 and wR = 0.0917. X-ray analysis reveals that the crystal structure involves intermolecular N-H…O and N-H…N hydrogen bonds, which link the molecules into a layer parallel to the ac plane.

  2. Er1.33Pt3Ga8: A modulated variant of the Er4Pt9Al24-structure type

    Science.gov (United States)

    Oswald, Iain W. H.; Gourdon, Olivier; Bekins, Amy; Evans, Jess; Treadwell, LaRico J.; Chan, Julia Y.; Macaluso, Robin T.

    2016-10-01

    Single crystals of Er1.33Pt3Ga8 were synthesized in a molten Ga flux. Er1.33Pt3Ga8 can be considered to be a modulated variant of the Er4Pt9Al24-structure type, where the partial occupancies are ordered. Indeed, the presence of weak satellite reflections indicates a complex organization and distribution of the Er and Ga atoms within the [ErGa] slabs. The structure has been solved based on single crystal X-ray diffraction data in the monoclinic superspace group X2/m(0β0)00 with a commensurate modulated vector q=1/3b*. Precession images also indicate diffusion in the perpendicular direction indicating a partial disorder of this arrangement from layer to layer. In addition, Er1.33Pt3Ga8 shows antiferromagnetic ordering at TN~5 K.

  3. Synthesis and Crystal Structure of 2-Benzylsulfnyl-3-cyano-5,7-dimethyl-pyrazolo[1,5-a]pyrimidine

    Institute of Scientific and Technical Information of China (English)

    任雪玲; 吴超; 高颖; 邹小毛; 杨华铮

    2004-01-01

    The title compound, C16H14N4S, has been synthesized by the reaction of pentane-2,4-dione with 5-amino-3-benzylthio-4-cyano-l-H-pyrazole in ethanol, and its crystal structure was determined by X-ray diffraction method. The crystal is of monoclinic, space group P21/n with a=8.699(3), b=23.139(9), c=7.536(3) A, β= 92.400(8)°, V= 1515.5(10) A3, Z=4,Mr=294037, Dc= 1.290 g/cm3, λ=0.71073 A,μ(MoKo)=0.212 mm-1 and F(000)=616. The structure was refined to R=0.0533 and wR=0.1141 for 2672 unique reflections with Rint= 0.06.distance of 3.875 A and the angle of 164.8°.

  4. Magnetic structure of Gd5Si2Ge2 and Gd5Si2Ge1.9M0.1 (M = Ga, Cu).

    Science.gov (United States)

    Palacios, E; Rodríguez-Velamazán, J A; Wang, G F; Burriel, R; Cuello, G; Rodríguez-Carvajal, J

    2010-11-10

    Powder x-ray diffraction patterns of the doped compounds Gd(5)Si(2)Ge(1.9)M(0.1) (M = Ga, Cu) show the same crystal structure, orthorhombic Gd(5)Si(4)-type, in the ferromagnetic and paramagnetic phases. This is different from Gd(5)Si(2)Ge(2), whose paramagnetic phase is monoclinic. The magnetic structure at low temperature, solved from diffraction experiments with hot neutrons, is the same in all the three compounds, collinear ferromagnetic with moments along the crystal b-axis, or F(y)F(By) according to Bertaut's notation. These results, combined with those of heat capacity and magnetocaloric effect, indicate, similarly to Gd(5)Si(4), a second-order, purely magnetic, transition in the doped compounds explaining the absence of hysteresis.

  5. Simple inorganic complexes but intricate hydrogen bonding networks: Synthesis and crystal structures of [MII(opda)2(NO3)2] (M = Zn and Cd; opda = orthophenylenediamine)

    Indian Academy of Sciences (India)

    Sabbani Supriya

    2009-03-01

    The compounds [ZnII{C6H4(NH2)2}2(NO3)2], (1) and [CdII{C6H4(NH2)2}2(NO3)2] (2) have been prepared (C6H4(NH2)2 = orthophenylenediammine = opda) and characterized by routine spectroscopic methods and single crystal X-ray diffraction analysis. Compound 1 crystallizes in orthorhombic space group , where as compound 2 crystallizes in monoclinic space 21/. In the crystal structure of 1 an extended hydrogen bonding network is formed involving zinc coordinated amines and nitrato ligands. The compound 2 consists of molecules in which the cadmium ion is eight coordinated, with two bidentate nitrate groups and two bidentate opda ligands. The geometry around the cadmium described as a distorted dodecahedron. The crystal structure of 2 shows an intricate hydrogen bonding network, formed by amine and nitro groups coordinated to cadmium.

  6. Structure of Pb{sup II}Sn{sup IV}(PO{sub 4}){sub 2}: Stereochemical activity of the lead II lone pair

    Energy Technology Data Exchange (ETDEWEB)

    Morin, E.; Wallez, G.; Jaulmes, S.; Couturier, J.C.; Quarton, M. [Univ. Pierre et Marie Curie, Paris (France). Lab. de Cristallochimie du Solide

    1998-05-01

    Flux-grown single crystals of the new compound PbSn(PO{sub 4}){sub 2} have been studied by X-ray diffraction. It crystallizes in monoclinic space group P2{sub 1}/n (no. 14), with cell parameters a = 4.861(6) {angstrom}, b = 14.75(2) {angstrom}, c = 8.80(2) {angstrom}, {beta} = 93.0(1){degree}, Z = 4. Its structure is related to the yavapaiite type with a skeleton made up of corner-linked SnO{sub 6} octahedra and PO{sub 4} tetrahedra, but the lead atoms are located in double tunnels instead of sheets. An active Pb{sup II} lone pair has been localized from electrostatic interactions in order to explain this original structure.

  7. Synthesis, characterization, and crystal structure of 2-amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2-c] pyran-3-carbonitrile

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, S. [University of Jammu, X-ray Crystallography Laboratory, Post-Graduate Department of Physics and Electronics (India); Banerjee, B.; Brahmachari, G. [Visva-Bharati (a Central University), Laboratory of Natural Products & Organic Synthesis, Department of Chemistry (India); Kant, Rajni; Gupta, V. K., E-mail: vivek-gupta2k2@hotmail.com [University of Jammu, X-ray Crystallography Laboratory, Post-Graduate Department of Physics and Electronics (India)

    2015-12-15

    2-Amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2-c] pyran-3-carbonitrile, C{sub 16}H{sub 12}N{sub 2}O{sub 3} is synthesized via one-pot multi-component reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure is determined by single-crystal X-ray diffraction technique The crystals are monoclinic, a = 10.7357(12), b = 8.7774(8), c = 15.0759(16) Å, β = 103.575(11)°, Z = 4, sp. gr. P2{sub 1}/n, R = 0.0551 for 1696 observed reflections. The crystal structure is stabilized by N–H···N, C–H···O, and C–H···π interactions.

  8. Stabilizing Superacid Anions: The New [H(S4 O13 )2 ](3-) Anion in the Crystal Structure of Li3 [H(S4 O13 )2 ].

    Science.gov (United States)

    Schindler, Lisa Verena; Becker, Anna; Wickleder, Mathias Siegfried

    2016-12-05

    The unique hydrogenium-bis-tetrasulfate anion [H(S4 O13 )2 ](3-) in the crystal structure of Li3 [H(S4 O13 )2 ] (monoclinic, P21 /n (No. 14), Z=2, a=552.46(4) pm, b=939.70(6) pm, c=1876.6(1) pm, β=97.492(3)°, V=965.9(1)⋅10(6)  pm(3) ) is the longest protonated polysulfate chain ever observed. Very strong symmetrical hydrogen bonds are a bold feature of the crystal structure. The protonation of a very weak base such as [S4 O13 ](2-) and accordingly the stabilization of the first base of the superacid H2 S4 O13 is a significant success towards the still elusive polysulfuric acids.

  9. Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl3, CrBr3, and CrI3

    KAUST Repository

    Wang, Hao

    2011-03-01

    We present results from an electronic structure investigation of the chromium halides CrCl3, CrBr3, and CrI3, as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis is on differences in the interlayer magnetic coupling. In agreement with experimental results, our calculations indicate ferromagnetic ordering for CrBr3 as well as CrI3. The antiferromagnetic state of CrCl3 can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a low temperature structural phase transition from monoclinic to trigonal is energetically favourable for CrCl3. © 2011 IOP Publishing Ltd.

  10. Structural and magnetic properties of electrodeposited (Co/Co {sub x} Zn{sub 1-} {sub x} ) {sub n} thin films

    Energy Technology Data Exchange (ETDEWEB)

    El Bahraoui, T. [Laboratoire de Physique des Materiaux, Faculte des Sciences, B.P. 1014, Rabat (Morocco); Errahmani, H. [Laboratoire de Physique des Materiaux, Faculte des Sciences, B.P. 1014, Rabat (Morocco); Belghazi, Y. [Laboratoire de Physique des Materiaux, Faculte des Sciences, B.P. 1014, Rabat (Morocco); Berrada, A. [Laboratoire de Physique des Materiaux, Faculte des Sciences, B.P. 1014, Rabat (Morocco)]. E-mail: alamal39@hotmail.fr; Dinia, A. [IPCMS-GEMM, ULP, UMR 46 CNRS, 23 rue du loess, 67037 Strasbourg (France); Schmerber, G. [IPCMS-GEMM, ULP, UMR 46 CNRS, 23 rue du loess, 67037 Strasbourg (France); Lassri, H. [L.P.M, Departement de Physique, Faculte des Sciences, Ain Chock, B.P. 5356, Casablanca (Morocco); Cherkaoui El Moursli, F. [LECA, Departement de Chimie Faculte des Sciences, B.P. 1014, Rabat (Morocco); Hajji, F. [LECA, Departement de Chimie Faculte des Sciences, B.P. 1014, Rabat (Morocco)

    2007-09-15

    We present the experimental results of (Co/Co {sub x} Zn{sub 1-} {sub x} ) {sub n} (with x{<=}6.5%) films grown from electrochemical dual bath based on (CoSO{sub 4}.7H{sub 2}O) and (ZnSO{sub 4}.7H{sub 2}O). X-ray diffraction patterns have shown the polycrystalline structure of CoZn layers with the structural lattice parameters close to those of the monoclinic CoZn{sub 13} compound. With the interfacial effects we have explained the magnetization behaviour for the (Co/Co {sub x} Zn{sub 1-} {sub x} ) {sub n} multilayers. The atypical profile of the magnetic hysteresis curves indicates that our samples present two magnetic components with different anisotropy.

  11. Synthesis and Single Crystal X-Ray Structure of New (2E-2-[3-(1H-Imidazol-1-yl-1-phenylpropylidene]-N-phenylhydrazinecarboxamide

    Directory of Open Access Journals (Sweden)

    Mohamed I. Attia

    2013-01-01

    Full Text Available Synthesis, spectroscopic characterization and X-ray crystal structure of a new (2E-2-[3-(1H-imidazol-1-yl-1-phenylpropylidene]-N-phenylhydrazinecarboxamide (4 are reported. The stereochemistry of the title compound 4, C19H19N5O, about the imine bond [1.296 (4 Å] was assigned to have (E-configuration. In the urea moiety, the N–H entities are trans to each other, and one of these forms is an intramolecular N–H⋯H hydrogen bond. The compound crystallizes in the monoclinic space group P21/c with a = 5.8093 (2 Å, b = 20.5575 (6 Å, c = 14.0355 (5 Å, α = 90.00°, β = 97.365° (2, γ = 90.00°, V = 1662.36 (10 Å3, and Z = 4. The molecules are packed in crystal structure by weak intermolecular hydrogen interactions.

  12. Crystal structure of 1-methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea

    Energy Technology Data Exchange (ETDEWEB)

    Habibi, A., E-mail: habibi@khu.ac.ir; Ghorbani, H. S. [Kharazmi (Tarbiat Moallem) University, Faculty of Chemistry (Iran, Islamic Republic of); Bruno, G. [Università di Messina, Dipartimento di Chimica Inorganica, Vill. S. Agata, Salita Sperone 31 (Italy); Rudbari, H. A. [University of Isfahan, Faculty of Chemistry (Iran, Islamic Republic of); Valizadeh, Y. [Kharazmi (Tarbiat Moallem) University, Faculty of Chemistry (Iran, Islamic Republic of)

    2013-12-15

    The crystal structure of 1-Methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea (C{sub 9}H{sub 12}N{sub 2}O{sub 5}) has been determined by single crystal X-ray diffraction analysis. The crystals are monoclinic, a = 5.3179(2), b = 18.6394(6), c =10.8124(3) Å, β = 100.015(2)°, Z = 4, sp. gr. P2{sub 1}/c, R = 0.0381 for 2537 reflections with I > 2σ(I). Except for C(CH{sub 3}){sub 2} group, the molecule is planar. The structure is stabilized by inter- and intramolecular N-H...O hydrogen bonds and weak C-H...O interactions.

  13. X-ray structure, hydrogen bonding and lattice energy analysis of (2$E$)-1-(anthracen-9-yl)-3-(4-substitutedphenyl)prop-2-en-1-ones

    Indian Academy of Sciences (India)

    VINUTHA V SALIAN; B NARAYANA; K BYRAPPA; B K SAROJINI; RAJNI KANT

    2016-12-01

    (2$E$)-1-(anthracen-9-yl)-3-(4-chlorophenyl)prop-2-en-1-ones and (2$E$)-1-(anthracen-9-yl)-3-(4-nitrophenyl) prop-2-en-1-ones crystallize in the monoclinic crystal system with space group P2$_1$/c. Single-crystal X-ray diffraction data for both the compounds were collected on an X’Calibur CCD area detector diffractometer (Oxford Diffraction)using Mo$K\\alpha$ radiation ($\\lambda = 0.7107$ $\\AA$) at 293(2) K. The crystal structures were solved by direct methods and refined by full-matrix least-square procedures to a final $R$ value of 0.0468 [I] and 0.0486 [II]. The crystal structures as elucidated by X-ray diffraction methods show the presence of a few intermolecular interactions, and the nature and energetics associated with these interactions have been characterized using PIXEL software.

  14. Synthesis of Quinoxaline 1,4-di-N-Oxide Analogues and Crystal Structure of 2-Carbomethoxy-3-hydroxyquinoxaline-di-N-oxide

    Directory of Open Access Journals (Sweden)

    Minmin Zhang

    2011-08-01

    Full Text Available A series of quinoxaline 1,4-di-N-oxide analogues were prepared from benzofurazan N-oxide derivatives and β-diketone ester compounds by the improved Beirut reaction. The structures of the target products were characterized by NMR, MS, IR and elemental analysis measurements, and that of 2-carbomethoxy-3-hydroxyquinoxaline- di-N-oxide was further confirmed by single-crystal X-ray diffraction. Its crystal structure belongs to the monoclinic system, space group C2/c with a = 14.4320 (12 Å, b = 10.7514 (9 Å, c = 13.2728 (11 Å, V = 1958.5 (3 Å 3, Z = 8. The X-ray crystallographic analysis reveals that quinoxaline 1,4-di-N-oxide displays acyloin-endiol tautomerism.

  15. Synthesis and Crystal Structure of the Copper Complex {[Cu(CH3COO)2(bbtz)](H2O)2}n

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The new copper complex { [Cu(CH3COO)2(bbtz)](H2O)2 } n 1 (bbtz = 1,4-bis(1 ,2,4-triazol-1-ylmethyl)benzene) was synthesized and the structure was determined by single-crystal X-ray diffraction. Crystal data: C16H22CuN6O6, monoclinic, space group P21/n, a = 12.589(5), b =6.455(2), c = 12.677(5) A, β= 98.748(9)°, V= 1018.2(7) A3, Mr = 457.95, Z = 2, Dc= 1.494 g/cm3,F(000) = 474,μ = 1.118 mm-1, R = 0.0463 and wR = 0.0939 for 1971 observed reflections with I >2σ(I). The crystal structure of 1 is a one-dimensional chain via the bridging flexible ligand bbtz.

  16. Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl{sub 3}, CrBr{sub 3}, and CrI{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Wang, H; Schwingenschloegl, U [PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia); Eyert, V, E-mail: udo.schwingenschlogl@kaust.edu.sa [Centre for Electronic Correlations and Magnetism, University of Augsburg, D-86135 Augsburg (Germany)

    2011-03-23

    We present results from an electronic structure investigation of the chromium halides CrCl{sub 3}, CrBr{sub 3}, and CrI{sub 3}, as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis is on differences in the interlayer magnetic coupling. In agreement with experimental results, our calculations indicate ferromagnetic ordering for CrBr{sub 3} as well as CrI{sub 3}. The antiferromagnetic state of CrCl{sub 3} can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a low temperature structural phase transition from monoclinic to trigonal is energetically favourable for CrCl{sub 3}.

  17. The ferrimagnetic structure of Fe2Mo3O12: dependence of Fe-O-O-Fe supersuperexchange couplings on geometry

    Science.gov (United States)

    Ehrenberg, H.; Bramnik, K. G.; Muessig, E.; Buhrmester, T.; Weitzel, H.; Ritter, C.

    2003-05-01

    The magnetic structure of Fe2Mo3O12 was determined by neutron powder diffraction and magnetization studies. The magnetic unit cell is identical with the monoclinic chemical one (Z=8), and the magnetic space group is P21/a. The magnetic moments are ferromagnetically aligned along the b-axis for each sublattice corresponding to each Fe-site. There are four different Fe-sites, and the magnetic moments are parallel within two of them, but antiparallel to those of the other two sublattices, so that a ferrimagnetic structure results. The dominant antiferromagnetic supersuperexchange couplings are those along Fe-O-O-Fe paths with the two bridging oxygens belonging to one [MoO4]-tetrahedron and forming large Fe-O-O and O-O-Fe angles.

  18. The ferrimagnetic structure of Fe{sub 2}Mo{sub 3}O{sub 12}: dependence of Fe-O-O-Fe supersuperexchange couplings on geometry

    Energy Technology Data Exchange (ETDEWEB)

    Ehrenberg, H. E-mail: ehrenberg@tu-darmstadt.de; Bramnik, K.G.; Muessig, E.; Buhrmester, T.; Weitzel, H.; Ritter, C

    2003-05-01

    The magnetic structure of Fe{sub 2}Mo{sub 3}O{sub 12} was determined by neutron powder diffraction and magnetization studies. The magnetic unit cell is identical with the monoclinic chemical one (Z=8), and the magnetic space group is P2{sub 1}/a. The magnetic moments are ferromagnetically aligned along the b-axis for each sublattice corresponding to each Fe-site. There are four different Fe-sites, and the magnetic moments are parallel within two of them, but antiparallel to those of the other two sublattices, so that a ferrimagnetic structure results. The dominant antiferromagnetic supersuperexchange couplings are those along Fe-O-O-Fe paths with the two bridging oxygens belonging to one [MoO{sub 4}]-tetrahedron and forming large Fe-O-O and O-O-Fe angles.

  19. Synthesis and Crystal Structure of a Cyano-bridged Bimetallic Complex K3(TMS)2(H2O)2Cr(CN)6 [TMS = Tetramethylene Sulfone

    Institute of Scientific and Technical Information of China (English)

    CHEN Wei; CHE Yun-Xia; ZHENG Ji-Min

    2005-01-01

    The cyano-bridged bimetallic complex K3(TMS)2(H2O)2Cr(CN)6 with three- dimensional microporous structure was synthesized and characterized. The title complex (C14H20CrK3N, Mr = 601.78) crystallizes in monoclinic, space group C2/c with a = 14.357(4), b = 9.331(3), c = 19.180(6)(A), β = 96.754(5)o, V = 2551.6(13) (A)3, Z = 4, Dc = 1.567 g/m3, μ(MoKα) = 1.141 mm-1, F(000) = 1228, the final R = 0.0440 and wR = 0.0990 for 1760 observed reflections (I > 2σ(I)). In the crystal, two [Cr(CN) 6]3- units, four K+ ions and two oxygen atoms of two TMS molecules are linked to form a sixteen-membered ring and an extended three-dimensional structure.

  20. Synthesis, crystal structure analysis, molecular docking studies and density functional theory predictions of the local reactive properties and degradation properties of a novel halochalcone

    Science.gov (United States)

    Arshad, Suhana; Pillai, Renjith Raveendran; Zainuri, Dian Alwani; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul; Armaković, Stevan; Armaković, Sanja J.

    2017-09-01

    In the present study, single crystals of E)-3-(3,5-dichlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one, were prepared and structurally characterized by single crystal X-ray diffraction analysis. The molecular structure crystallized in monoclinic crystal system with P21/c space group. Sensitivity of the title molecule towards electrophilic attacks has been examined by calculations of average localized ionization energies (ALIE) and their mapping to electron density surface. Further determination of atoms that could be important reactive centres has been performed by calculations of Fukui functions. Sensitivity of title molecule towards autoxidation and hydrolysis mechanisms has been assessed by calculations of bond dissociation energies and radial distribution functions (RDF), respectively. Also, in order to explore possible binding mode of the title compound towards Dihydrofolate reductase enzyme, we have utilized in silico molecular docking to explore possible binding modes of the title compound with the DHFR enzyme.