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

被引：7

作者：

Dudka, A. P. ^{[1
]}

Chitra, R. ^{[2
]}

Choudhury, R. R. ^{[2
]}

Pisarevsky, Yu V. ^{[1
]}

Simonov, V. I. ^{[1
]}

机构：

[1] Russian Acad Sci, AV Shubnikov Crystallog Inst, Moscow 119333, Russia

[2] Bhabha Atom Res Ctr, Trombay, India

来源：

CRYSTALLOGRAPHY REPORTS | 2010年 / 55卷 / 06期

基金：

俄罗斯基础研究基金会;

关键词：

REDUCED DATA; X-RAY; PARAMETERS; PIEZOELECTRICITY; CA3GA2GE4O14; EXTINCTION; ABSORPTION; RADIATION; SPECIMEN; PROGRAM;

D O I：

10.1134/S1063774510060246

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

An accurate X-ray diffraction study of a La3Ta0.25Zr0.50Ga5.25O14 single crystal (a = 8.2574(4) , c = 5.1465(4) , sp. gr. P321, Z = 1, R/R (w) = 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.

引用

页码：1060 / 1066

页数：7

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