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).

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).

scholarly journals Reinvestigation of the crystal structure of Ca2Ce8(SiO4)6O2 apatite by Rietveld refinement

2018 ◽  
Vol 74 (7) ◽  
pp. 955-959 ◽  
Author(s):  
Nicolas Massoni ◽  
Ronan Hegron ◽  
Lionel Campayo
Keyword(s):  
Crystal Structure ◽  
Cell Volume ◽  
Rietveld Refinement ◽  
Diffraction Data ◽  
Rietveld Method ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Apatite Type

Ca2 Ln 8(SiO4)6O2 apatites with Ln = La, Ce, Pr, Nd, Sm, Eu, Gd and Tb crystallize in space group P63/m. The crystal structure of apatite-type Ca2Ce8(SiO4)6O2 [dicalcium octacerium hexakis(silicate) dioxide], which has been synthesized by calcination, was refined from powder X-ray diffraction data using the Rietveld method. A database survey shows that contrary to the previously published Ca2Ce8(SiO4)6O2 structure [Skakle et al. (2000). Powder Diffr. 15, 234–238], the cell volume of the structure reported here is consistent with those of other Ln apatites.

scholarly journals Crystal structure and powder X-ray diffraction data of the super-paramagnetic compound CuFeInTe3

2021 ◽  
Vol 67 (2 Mar-Apr) ◽  
pp. 305
Author(s):  
G. E. Delgado ◽  
P. Grima-Gallardo ◽  
J. A. Aitken ◽  
H. Cabrera ◽  
J. Cisterna ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Diffraction Data ◽  
Rietveld Method ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Quaternary Compound ◽  
X Ray ◽  
Cell Parameters ◽  
Figures Of Merit

The crystal structure of the new CuFeInTe3 quaternary compound was studied by the Rietveld method from powder X-ray diffraction data. The CuFeInTe3 compound crystallize in the tetragonal CuFeInSe3-type structure with space group P2c (Nº 112), and unit cell parameters a = 6.1842(1) Å, c = 12.4163(2) Å, V = 474.85(1) Å3. The density of CuFeInTe3 is rx = 5.753 g cm−3. The reliability factors of the Rietveld refinement results are Rp= 5.5%, Rwp= 6.1%, Rexp= 4.7%, and S= 1.3. The powder XRD data of CuFeInTe3 are presented and the figures of merit of indexation are M20 = 79.4 and F30 = 43.3 (0.0045, 154).

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.

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.

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

Kristall- und Molekülstruktur von bis -Methallylnickel Ni[(CH2)2C · CH]2

1965 ◽  
Vol 122 (1-6) ◽  
pp. 60-72
Author(s):  
Rüdiger Uttech ◽  
Hans Dietrich
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

Abstract The crystal structure of bis-methallylnickel has been determined from three-dimensional x-ray diffraction data. The space group is P21/c-C5 2h with α = 6.05; 6 = 13,48; c = 5.83 Å; β = 117.1°. The unit cell contains 2 molecules with Ni in centres of symmetry. The methallyl groups are symmetrically bonded to the nickel in an anti-sandwich arrangement. This causes the intramolecular symmetry to be 2/m. The methallyl groups are found to be nonplanar and the Ni-C bonds are quite short (average 2.02 Å).

Darstellung und Struktur des KAu4Sn2 / Preparation and Crystal Structure of KAu4Sn2

1978 ◽  
Vol 33 (10) ◽  
pp. 1077-1079 ◽  
Author(s):  
Heinz-Dieter Sinnen ◽  
Hans-Uwe Schuster
Keyword(s):  
Crystal Structure ◽  
Ternary System ◽  
Single Crystal ◽  
Diffraction Data ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Abstract In the course of our investigation of the ternary system K-Au-Sn we obtained the new compound KAu4Sn2. Its crystal structure has been determinated from single crystal X-ray diffraction data. It crystallizes in the tetragonal space group 1̅4̅c2 with unit-cell parameters a = 884.7 and c = 817.8 pm and Z = 4. The structure is comparable to that of the Tl2Se.

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