Crystal Structure of β-La_2Mo_2O_9 from First Principles Calculation

HOU ChunJu ¹ ZHANG Xu ² LIU ChangSong ¹ WANG XianPing ¹ FANG QianFeng ¹

文摘	Arrangements of O ions in β-La_2 Mo_2 O_9, are studied by first principles calculation with two different calculation schemes. All final structure configurations consist of MoO_4-tetrahedra, MoO_5-hexahedra, LaOg and LaO_7 polyhedra. Molybdenum polyhedra are isolated from each other, lanthanum polyhedra are connected together by sharing O ions. The occupancies of three crystallographic distinct O sites O(1), O(2) and O(3) are 100%, 91.7% and 25%, respectively, consistent with experiments. All configurations are related to each other by one of 12 symmetry operations of P2_13 space group, suggesting that the structure observed experimentally may be interpreted as a time and spatial average of these local or inherent structures.
来源	Chinese Physics Letters ,2008,25(9):3342-3345 【核心库】
DOI	10.1088/0256-307x/25/9/066
关键词	Crystal Structure ; β-La_2Mo_2O_9 ; First Principles Calculation
地址	1. Institute of Solid State Physics, Chinese Academy of Sciences, PO Box 1129, Key Laboratory of Materials Physics, Hefei, 230031 2. Department of Electronic Engineering, Heilongjiang Institute of Technology, Harbin, 150080
语种	英文
文献类型	研究性论文
ISSN	0256-307X
学科	物理学
基金	国家自然科学基金 ; 安徽省自然科学基金 ; Center for Computationa Science, Hefie Institutes of Physical Sciences
文献收藏号	CSCD:3332531