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Powder diffraction structure analysis
Items for "Powder diffraction structure analysis"
Two isostructural manganese (III) diphosphates, acid α-MnHP2O7 and double MnLiP2O7: crystal structure determination from X-ray powder diffraction data
Ab initio crystal structure determination of the α form of MnHP2O7 and Rietveld refinement of the MnLiP2O7 structure were performed using powder X-ray diffraction data...
Keywords: Diphosphates, Powder diffraction structure analysis, X-ray diffraction
02/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagEffect of hydrostatic pressure on the crystal structure of sodium oxalate: X-ray diffraction study and ab initio simulations
Effect of hydrostatic pressures up to 8 GPa on the crystals of Na2C2O4 (sp...
Keywords: Isosymmetric phase transition, Polymorphism, Density functional theory, Generalized gradient approximation, Powder diffraction structure analysis
03/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal chemistry study of the solid solutions in the system La2BaZnO5—Eu2BaZnO5
In this work, a complete crystallochemical characterization of two solid solutions, which were founded in the binary end members system La2BaZnO5—Eu2BaZnO5, is reported...
Keywords: Europium barium zinc oxide, Lanthanum barium zinc oxide, Solid solutions, Powder diffraction structure analysis, Rietveld refinement
04/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe molecular structure of 2-phenylbenzimidazole: a new example of incommensurate modulated intramolecular torsion
Molecular crystals of 2-phenylbenzimidazole, C13H10N2, exhibit a one-dimensional incommensurate structure...
Keywords: Benzimidazoles, Incommensurate structure, Superspace, Charge flipping, Powder diffraction structure analysis
04/2006 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag(La3Zx)Al and (Ce3Zx)Al with Z = C, N, O: preparation, physical properties and chemical bonding of metal-rich perovskites
The inverse cubic perovskites (La3O)Al, (La3N)Al, (Ce3O)Al, and (Ce3N)Al are reported together with the solid solution series (Ce3C1–xNx)Al...
Keywords: Inverse perovskites, Rare-earth compounds, Electronic properties, Chemical bonding, Powder diffraction structure analysis
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe crystal structure of ZSM-10, a powder X-ray and electron diffraction study
The crystal structure of the aluminosilicate, ZSM-10 (T108O216, where T = Si, Al), has been determined from electron diffraction and powder X-ray diffraction data...
Keywords: Zeolite structure, Rietveld refinement, Electron crystallography, X-ray diffraction, Powder diffraction structure analysis
04/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagAtom order and thermodynamic properties of the ternary Laves phase Ti(TiyNixAl1–x–y)2
Combined refinement of neutron powder, X-ray single crystal and powder diffraction data allows precise evaluation of symmetry and atom site occupation for the MgZn2-type Laves phase...
Keywords: Ternary titanium aluminides, Neutron scattering, Thermodynamics and ab-initio calculation, Single crystal structure analysis, Powder diffraction structure analysis
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe crystal structures of polymorphic SUZ-4
SUZ-4 is an aluminosilicate zeolite originally synthesized at British Petroleum and known to be related somehow to ferrierite...
Keywords: Zeolite, Powder diffraction structure analysis, X-ray diffraction, Rietveld refinement, Electron diffraction
10/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagPigment Orange 5: crystal structure determination from a non-indexed X-ray powder diagram
Pigment Orange 5, also known as “Dinitroaniline Orange”, is an industrially produced azo pigment...
Keywords: Pigments, X-ray diffraction, Rietveld refinement, Powder diffraction structure analysis, Lattice energy minimization
01/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal structures of high-pressure phases in the alumina-water system: II. Powder X-ray diffraction study of a new dense aluminum deuteroxide, δ-Al(OD)3
In this study we report the solution of the structure of δ-Al(OD)3. The crystal structure was determined using powder X-ray diffraction and direct methods, while the positions of deuterium atoms were estimated by difference-Fourier methods and MEM/Rietveld analysis...
Keywords: Aluminum deuteroxide, A-site deficient hydroxy-perovskite, High pressure, Hydrogen bond, Powder diffraction structure analysis
01/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCharge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data
The charge-flipping structure-solution algorithm introduced by Oszlányi and Süto in 2004 has been adapted to accommodate powder diffraction data...
Keywords: Charge flipping, Histogram-matching, Polycrystalline materials, Powder diffraction structure analysis
02/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal structure of potassium and ammonium tetraperoxovanadates (V)
Powder diffraction measurements are fast, and sample preparation does not require time consuming manipulations what is very important for toxic, unstable or explosive samples...
Keywords: Peroxovanadates, Powder diffraction structure analysis, Rietveld refinement, X-ray diffraction
02/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagRe-determination of the crystal structure of χ-Fe5C2 Hägg carbide
The crystal structure of χ-Fe5C2 Hägg carbide was re-determined using the simulated annealing capability of Topas Academic (Coelho, 2000)...
Keywords: Iron carbide, Haegg carbide, Powder diffraction structure analysis, X-ray diffraction, Electron diffraction
05/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe Samson phase, β-Mg2Al3, revisited
Co-Authors: Michael Feuerbacher, Carsten Thomas, Julien P. A. Makongo, Stefan Hoffmann, Wilder Carrillo-Cabrera, Raul Cardoso, Yuri Grin, Guido Kreiner, Jean-Marc Joubert, Thomas Schenk, Joseph Gastaldi, Henri Nguyen-Thi, Nathalie Mangelinck-Noel, Bernard Billia, Patricia Donnadieu, Aleksandra Czyrska-Filemonowicz, Anna Zielinska-Lipiec, Beata Dubiel, Thomas Weber, Philippe Schaub, Günter Krauss, Volker Gramlich, Jeppe Christensen, Sven Lidin, Daniel Fredrickson, Marek Mihalkovic, Wieslawa Sikora, Janusz Malinowski, Stefan Brühne, Thomas Proffen, Wolf Assmus, Marc de Boissieu, Francoise Bley, Jean-Luis Chemin, Jürgen Schreuer
Abstract. The Al—Mg phase diagram has been reinvestigated in the vicinity of the stability range of the Samson phase, β-Mg2Al3 (cF1168)...
Keywords: Magnesium aluminides, Samson phase, Powder diffraction structure analysis, X-ray diffraction, Electron microscopy
06/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagHigh-temperature phase transitions and intermediate incommensurate modulation of the tridymite form of AlPO4
Similar to silica tridymite, the corresponding AlPO4 analogue shows a sequence of displacive phase transitions at elevated temperatures...
Keywords: Tridymite, Incommensurate modulation, Displacive phase transition, Rietveld refinement, Powder diffraction structure analysis
05/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal structure of the Aurivillius phases in the system Bi4Ti3O12—PbTiO3
The crystal structure of four Aurivillius phases within the pseudo-binary system Bi4Ti3O12—PbTiO3 is examined using a 3 + 1D approach where these phases are treated as commensurately modulated layered structures...
Keywords: Ferroelectrics, Bismuth layered oxides, Modulated structures, Aurivillius phases, Powder diffraction structure analysis
05/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagStructure and properties of tecto-gallosilicates II. Sodium chloride, bromide and iodide sodalites
The crystal structures of the gallosilicate so dalites Na8[GaSiO4]6Cl2, Na8[GaSiO4]6Br2 and Na8[GaSiO4]6I2 were refined from X-ray powder data in the space group P-43n: a = 894.70 pm, V = 0.7162 nm3, RWP = 0.066, RP = 0.050, RI = 0.011, a = 900.83 pm, V = 0.73102 nm3, RWP = 0.066, RP = 0.051, RI = 0.016 and a = 908.36 pm, V = 0.74951 nm3, RWP = 0.050, RP = 0.036, RI = 0.013 for 4000 data points and 14 variable positional parameters in each case for the chloride, bromide and iodide compound, respectively...
Keywords: Sodalite, Powder diffraction structure analysis, X-ray diffraction, X-ray heating experiment, Spectroscopy
06/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe crystal structure of a new mixed valence arsenic(III,V)oxoacid H6As3+7As5+7O31
We report on a new mixed valence arsenic(III,V)oxoacid H6As3+7As5+7O31 which crystallizes in the hexagonal space group P63 (no...
Keywords: Mixed-valence arsenic, High pressure synthesis, Powder diffraction structure analysis, X-ray diffraction, Synchrotron Radiation
07/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagHigh-temperature neutron powder diffraction study of scandia/nitrogen co-doped zirconia
The structural evolution of a scandia/nitrogen co-doped zirconia sample, Sc0.148Zr0.852O1.72N0.14, was investigated by neutron powder diffraction up to 1700 °C...
Keywords: Zirconia, Neutron diffraction, Solid electrolytes, Powder diffraction structure analysis
07/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagIsomorphous gallium substitution in the alumosilicate sodalite framework: synthesis and structural studies of chloride and bromide containing phases
In the Na8[T1T2O4]6Y2 sodalite system (Y = Cl, Br, T2 = Si) the aluminium bearing T1 position was successively substituted with gallium...
Keywords: Sodalite, Synthesis, Powder diffraction structure analysis, X-ray diffraction
07/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal and molecular structure analysis of 4-o-(4-methoxybenzoyl)-2-methyl-N-(2-pyridal)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide from laboratory X-ray powder data
4-o-(4-methoxybenzoyl)-2-methyl-N-(2-pyridal)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide, C23H19N3O6S (I), a piroxicam derivative has been synthesized and characterized by X-ray powder structure analysis...
Keywords: Piroxicam derivative, Supramolecular network, Ab-initio structure analysis, X-ray diffraction, Powder diffraction structure analysis
08/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagPolymorphism of Ag3VO4
The polymorphism of Ag3VO4 was investigated with temperature dependent synchrotron powder diffraction, and differential scanning calorimetry in the temperature range 295 K ≤ T ≤ 893 K...
Keywords: Ternary silver oxovanadates, Polymorphism, Powder diffraction structure analysis, X-ray diffraction
08/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagTemperature-dependent crystal structure analysis of methyl iodide by high-resolution neutron powder diffraction
High resolution neutron powder diffraction data recorded at 4.5 K confirm the orthorhombic structure of methyl iodide reported previously by Kawaguchi et al. (1973) from an X-ray single-crystal study at 193 K...
Keywords: Powder diffraction structure analysis, Neutron scattering, Rotation barrier, TLS, Methyl iodide
08/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagA structural investigation of the four phases of 7-oxabicyclo[2.2.1]heptane
Powder synchrotron X-ray diffraction studies confirm that 7-oxabicyclo[2.2.1]heptane, (oxanorbornane), forms three solid phases on cooling and four on warming, as previously indicated by spectroscopic and DSC meas urements...
Keywords: Phase transitions, Low temperature, X-ray diffraction, Powder diffraction structure analysis, Oxanorbornane
09/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal-structure determination of the fluorescent bisazomethine pigment C36H26N4O4 from X-ray powder data
The compound C36H26N4O4, a derivative of Pigment Yellow 101, is one of the few organic pigments that show fluorescence in the solid state...
Keywords: Lattice energy minimisation, Fluorescence, Rietveld refinement, Powder diffraction structure analysis, X-ray diffraction
10/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe crystal structure of Pigment Yellow 181 from laboratory powder diffraction data
The crystal structure of the β polymorph of Pigment Yellow 181 was solved from laboratory X-ray powder diffraction data and Rietveld refined...
Keywords: Pigment Yellow 181, Powder diffraction structure analysis, X-ray diffraction
12/2007 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag