Accurate Crystal Structure Refinement of La3Ta0.25Zr0.50Ga5.25O14

Autor:	R. R. Choudhury, Yu. V. Pisarevsky, Alexander P. Dudka, R. Chitra, V. I. Simonov
Rok vydání:	2010
Předmět:	Diffraction Neutron diffraction chemistry.chemical_element General Chemistry Crystal structure Condensed Matter Physics Crystallography Atomic radius chemistry Octahedron X-ray crystallography General Materials Science Gallium Single crystal
Zdroj:	Crystallography Reports. 55:1060-1066
ISSN:	1562-689X 1063-7745
DOI:	10.1134/s1063774510060246
Popis:	An accurate X-ray diffraction study of a La3Ta0.25Zr0.50Ga5.25O14 single crystal (a = 8.2574(4) A, c = 5.1465(4) A, sp. gr. P321, Z = 1, R/Rw = 0.62/0.57% for 4144 unique reflections and 91 parameters) has been performed with a simultaneous neutron diffraction analysis. Tantalum, zirconium, and gallium atoms are found to occupy the mixed octahedral position (symmetry 32). Gallium atoms and a few zirconium atoms are in the position on axis 2 in the tetrahedron. The tetrahedral position on axis 3 is completely occupied by gallium atoms, while the large polyhedron on axis 2 is occupied by lanthanum atoms. The high resolution and averaging of the results obtained in two independent X-ray experiments with the same sample provided accu- rate structural data, in particular, on the anharmonicity of thermal atomic vibrations (atomic displacements). The X-ray and neutron diffraction data on the atomic displacements are compared.
Databáze:	OpenAIRE
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