In situ structure solution of helical sulphur at 3GPa and 400ºC

2001 ◽  
Vol 216 (8) ◽  
Author(s):  
W. A. Crichton ◽  
G. B. M. Vaughan ◽  
M. Mezouar
Keyword(s):  
Global Optimization ◽  
Simulated Annealing ◽  
Rietveld Refinement ◽  
Diffraction Data ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Structure Solution

AbstractThe structure of a 2-chain helical form of sulphur with 9 atoms per unit-cell has been determined from powder synchrotron x-ray diffraction data obtained at 3 GPa and 400ºC, using a combination of global optimization, simulated annealing and Rietveld refinement techniques. Final refinement of the structure in trigonal space group

Crystal structure and powder X-ray diffraction data for new Tb3CuAl3Ge2 compound

2015 ◽  
Vol 30 (1) ◽  
pp. 63-66 ◽  
Author(s):  
Chao Zeng ◽  
Guoqiang Lin ◽  
Weijing Zeng ◽  
Wei He
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Unit Cell ◽  
Type Structure ◽  
X Ray Diffraction ◽  
Quaternary Compound ◽  
Space Group ◽  
X Ray

The crystal structure of new Tb3CuAl3Ge2 quaternary compound was studied by the Rietveld method from powder X-ray diffraction (XRD) data. The Tb3CuAl3Ge2 compound crystallized in the hexagonal Y3NiAl3Ge2-type structure with space group P-62m (no. 189) and lattice parameters a = 7.0041(2) Å, c = 4.1775(1) Å, V = 177.48 Å3. There is only one formula in each unit cell, Z = 1, and the density of Tb3CuAl3Ge2 is ρx = 7.1696 g cm−3. The reliability factors characterizing the Rietveld refinement results are Rp = 6.43%, Rwp = 8.65%, RB = 4.81%, and RF = 4.09%, respectively. The powder XRD data of Tb3CuAl3Ge2 were presented and the reliability of indexation is F30 = 120.9(0.0073, 34).

Anionische Komplexe [Mo2(O2CPh)4X2]2⊖ mit X = N3, Cl, Br. Die Kristallstruktur von (PPh4)2[Mo2(O2CPh)4Cl2] · 2CH2Cl2 / Anionic Complexes [Mo2(O2C-Ph)4X2]2⊖ with X = N3, Cl, Br. The Crystal Structure of (PPh4)2[Mo2(O2C-Ph)4Cl2] · 2CH2Cl2

1985 ◽  
Vol 40 (1) ◽  
pp. 13-18 ◽  
Author(s):  
Kay Jansen ◽  
Kurt Dehnicke ◽  
Dieter Fenske
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Diffraction Data ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Lattice Constants ◽  
Anionic Complexes

The syntheses and IR spectra of the complexes [Mo2(O2C-Ph)4X2]2⊖ with X = N3, CI, Br and the counter ion PPh4⊕ are reported. The azido and the bromo complexes are obtained from a solution of [Mo2(O2CPh)4] with PPh4N3 in pyridine or by reaction with PPh4Br in CH2Br2, respectively. When (PPh4)2[Mo2(O2CPh)4(N3)2] is dissolved in CH2Cl2, nitrogen is evolved and the complex with X = CI is obtained. The crystal structure of (PPh4)2[Mo2(O2CPh)4Cl2] · 2CH2Cl2 was determined from X-ray diffraction data (5676 observed independent reflexions, R = 0.042). It crystallizes in the monoclinic space group P21/n with four formula units per unit cell; the lattice constants are a = 1549, b = 1400, c = 1648 pm, β = 94.6°. The centrosymmetric [Mo2(O2CPh)4Cl2]2⊖ ion has a rather short Mo-Mo bond of 213 pm, whereas the MoCl bonds are very long (288 pm)

The crystal structure of gersdorffite (III), a distorted and disordered pyrite structure

1968 ◽  
Vol 36 (283) ◽  
pp. 940-947 ◽  
Author(s):  
P. Bayliss ◽  
N. C. Stephenson
Keyword(s):  
Crystal Structure ◽  
Metal Atom ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Partially Ordered ◽  
The Ideal

SummaryThe crystal structure of gersdorffite (III) has been examined with three-dimensional Weissenberg X-ray diffraction data. The unit cell is isometric with a 5·6849 ± 0·0003 Å, space group PI, and four formula units per cell. This structure has the sulphur and arsenic atoms equally distributed over the non-metal atom sites of pyrite. All atoms show significant random displacements from the ideal pyrite positions to produce triclinic symmetry, which serves to distinguish this mineral from a disordered cubic gersdorffite (II) and a partially ordered cubic gersdorffite (I). Factors responsible for the atomic distortions are discussed.

scholarly journals Die Kristallstruktur von Methylquecksilberazid / The Crystal Structure of Methyl Mercury Azide

1973 ◽  
Vol 28 (7-8) ◽  
pp. 426-428 ◽  
Author(s):  
Ulrich Müller
Keyword(s):  
Crystal Structure ◽  
Radiation Damage ◽  
Diffraction Data ◽  
Methyl Mercury ◽  
Unit Cell ◽  
Outer Side ◽  
Methyl Groups ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

CH3HgN3 crystallizes in the space group P21/c with four molecules per unit cell. The structure was solved by common crystallographic methods using X-ray diffraction data that were collected at a temperature of 100°K. The cooling was necessary to limit the radiation damage of the crystals. The molecules possess an essentially linear C-Hg-N group; in the crystals they are associated to layers bearing the methyl groups on their outer side.

scholarly journals Cloning, purification, crystallization and preliminary X-ray diffraction of the OleC protein fromStenotrophomonas maltophiliainvolved in head-to-head hydrocarbon biosynthesis

2010 ◽  
Vol 66 (9) ◽  
pp. 1108-1110 ◽  
Author(s):  
Janice A. Frias ◽  
Brandon R. Goblirsch ◽  
Lawrence P. Wackett ◽  
Carrie M. Wilmot
Keyword(s):  
Diffraction Data ◽  
Unit Cell ◽  
Biosynthetic Enzyme ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Hydrocarbon Biosynthesis

OleC, a biosynthetic enzyme involved in microbial hydrocarbon biosynthesis, has been crystallized. Synchrotron X-ray diffraction data have been collected to 3.4 Å resolution. The crystals belonged to space groupP3121 orP3221, with unit-cell parametersa=b= 98.8,c= 141.0 Å.

Die Kristallstruktur von Methyltriphenylphosphoniumhexachlorotitanat [MePh3P]2TiCl6 / The Crystal Structure of Methyltriphenylphosphonium Hexachlorotitanate

1981 ◽  
Vol 36 (2) ◽  
pp. 135-137 ◽  
Author(s):  
Evamarie Hey ◽  
Ulrich Müller
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Unit Cell ◽  
Distorted Octahedron ◽  
Inversion Center ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Dimensions

The crystal structure of [MePh3P]2TiCl6 was determined from X-ray diffraction data and refined to a residual index of R = 0.065. It crystallizes in the space group P2i/n with two formula units per unit cell; the cell dimensions are a - 921, b = 1314, c = 1648 pm and y - 100.87°. The TiCl62- ion occupies an inversion center and has the shape of a slightly distorted octahedron with Ti-Cl distances between 233 and 235 pm.

X-ray powder diffraction data for compound DyNiSn

1997 ◽  
Vol 12 (3) ◽  
pp. 134-135
Author(s):  
Liangqin Nong ◽  
Lingmin Zeng ◽  
Jianmin Hao
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Diffraction Patterns

The compound DyNiSn has been studied by X-ray powder diffraction. The X-ray diffraction patterns for this compound at room temperature are reported. DyNiSn is orthorhombic with lattice parameters a=7.1018(1) Å, b=7.6599(2) Å, c=4.4461(2) Å, space group Pna21 and 4 formula units of DyNiSn in unit cell. The Smith and Snyder Figure-of-Merit F30 for this powder pattern is 26.7(0.0178,63).

Structure solution of a novel aluminium methylphosphonate using a new simulated annealing program and powder X-ray diffraction data

2002 ◽  
pp. 808-809 ◽  
Author(s):  
Mark Edgar ◽  
Vinton J. Carter ◽  
David P. Tunstall ◽  
Paramjit Grewal ◽  
Vincent Favre-Nicolin ◽  
...  
Keyword(s):  
Simulated Annealing ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution

X-ray diffraction data of Ti2O2(C2O4)(OH)2·H2O

1994 ◽  
Vol 9 (3) ◽  
pp. 187-188 ◽  
Author(s):  
Hee-Lack Choi ◽  
Naoya Enomoto ◽  
Nobuo Ishizawa ◽  
Zenbe-e Nakagawa
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Crystal System

X-ray powder diffraction data for Ti2O2(C2O4)(OH)2·H2O were obtained. The crystal system was determined to be orthorhombic with space group C2221. The unit cell parameters were refined to a = 1.0503(2) nm, b = 1.5509(3) nm, and c = 0.9700(1) nm.

scholarly journals On the crystal structure of the ordered vacancy compound Cu3In5Te9

2019 ◽  
Vol 65 (4 Jul-Aug) ◽  
pp. 360 ◽  
Author(s):  
G. E. Delgado ◽  
C. Rincón ◽  
G. Marroquin
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Structural Models ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

The crystal structure of the ordered vacancy compound (OVC) Cu3In5Te9 was analyzed using powder X-ray diffraction data. Several structural models were derived from the structure of the Cu-poor Cu-In-Se compound b-Cu0.39In1.2Se2 by permuting the cations in the available site positions. The refinement of the best model by the Rietveld method in the tetragonal space group P2c (Nº 112), with unit cell parameters a = 6.1852(2) Å, c = 12.3633(9) Å, V = 472.98(4) Å3, led to Rp = 7.1 %, Rwp = 8.5 %, Rexp = 6.4 %, S = 1.3 for 162 independent reflections. This model has the following Wyckoff site atomic distribution: Cu1 in 2e (0,0,0); In1 in 2f (½,½,0), In2 in 2d (0,½,¼); Cu2-In3 in 2b (½,0,¼); in 2a (0,0,¼); Te in 8n (x,y,z).

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