Structural and Quantum Chemical Study of Bi53+and Isoelectronic Main-Group Metal Clusters. The Crystal Structure of Pentabismuth(3+) Tetrachlorogallate(III) Refined from X-ray Powder Diffraction Data and Synthetic Attempts on Its Antimony Analogue

1996 ◽  
Vol 35 (1) ◽  
pp. 223-230 ◽  
Author(s):  
Stefan Ulvenlund ◽  
Kenny Ståhl ◽  
Lars Bengtsson-Kloo
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Quantum Chemical ◽  
Metal Clusters ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Main Group Metal

Crystallographic study of ternary ordered skutterudite IrGe1.5Se1.5

2010 ◽  
Vol 25 (3) ◽  
pp. 247-252 ◽  
Author(s):  
F. Laufek ◽  
J. Návrátil
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Crystallographic Study ◽  
Related Phase ◽  
The Ideal

The crystal structure of skutterudite-related phase IrGe1.5Se1.5 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data for IrGe1.5Se1.5 are a=12.0890(2) Å, c=14.8796(3) Å, V=1883.23(6) Å3, space group R3 (No. 148), Z=24, and Dc=8.87 g/cm3. Its crystal structure can be derived from the ideal skutterudite structure (CoAs3), where Se and Ge atoms are ordered in layers perpendicular to the [111] direction of the original skutterudite cell. Weak distortions of the anion and cation sublattices were also observed.

Preparation and crystal structure of garnet-type calcium zirconium germanate Ca4ZrGe3O12

2016 ◽  
Vol 31 (4) ◽  
pp. 292-294 ◽  
Author(s):  
V. D. Zhuravlev ◽  
A. P. Tyutyunnik ◽  
N. I. Lobachevskaya
Keyword(s):  
Crystal Structure ◽  
Unit Cell Parameter ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Cell Parameter ◽  
Polycrystalline Sample ◽  
Structural Formula ◽  
Powder Diffraction Data ◽  
Structural Refinement ◽  
X Ray

A polycrystalline sample of Ca4ZrGe3O12 was synthesized using the nitrate–citrate method and heated at 850–1100 °C. Structural refinement based on X-ray powder diffraction data showed that the crystal structure is of the garnet type with a cubic unit-cell parameter [a = 12.71299(3) Å] and the space group Ia$\bar 3$d. The structural formula is presented as Ca3[CaZr]octa[Ge]tetraO12.

Synthesis, X-ray crystal structure and quantum-chemical study of new dinuclear cobalt complex {Co2[mmm-O2P(H)Mes]2(bpy)4}Br2

2013 ◽  
Vol 23 (3) ◽  
pp. 135-136 ◽  
Author(s):  
Ekaterina A. Trofimova ◽  
Alexey B. Dobrynin ◽  
Tatiana P. Gerasimova ◽  
Sergey A. Katsyuba ◽  
Oleg G. Sinyashin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical ◽  
Cobalt Complex ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray

scholarly journals Island model with genetic algorithm for solution of crystal structure from X-ray powder diffraction data

2019 ◽  
Vol 537 ◽  
pp. 022002 ◽  
Author(s):  
Aleksandr N Zaloga ◽  
Sergey V Burakov ◽  
Igor S Yakimov ◽  
Konstantin A Gusev ◽  
Petr S Dubinin
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Island Model ◽  
Powder Diffraction Data ◽  
X Ray
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