Ab initio structure determination of a new compound, β-SrGaBO4, from powder X-ray diffraction data

被引：13
|
作者：
Yang, Z
Liang, JK
Chen, XL
Chen, JR
机构：
[1] Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China
[2] Chinese Acad Sci, Ctr Condensed Matter Phys, Beijing 100080, Peoples R China
[3] Yunnam Normal Univ, Dept Chem, Kunming 650092, Peoples R China
[4] Acad Sinica, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
来源：
JOURNAL OF SOLID STATE CHEMISTRY | 2002年 / 165卷 / 01期
基金：
中国国家自然科学基金;
关键词：
beta-SrGaBO4; borate; structure determination; X-ray powder diffraction;
D O I：
10.1006/jssc.2001.9509
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
A new compound, beta-SrGaBO4, has been attained through solid phase transition from alpha-SrGaBO4 at high temperatures. Its crystal structure has been determined from powder X-ray diffraction data by direct methods. The refinement was carried out using the Rietveld method and the final refinement converged with Rp = 11.42 % and Rwp = 15.16 %. It has an orthorhombic P2(1)2(1)2 space group with cell parameters a = 15.3706(2) Angstrom b = 8.992 1 (1) Angstrom, c = 5.919 1 (1) A, and Z = 8. The structure of beta-SrGaBO4 is built up from Ga2BO8 units formed by two GaO4 tetrahedra and one BO3 triangle, and Sr2O12 units formed by two SrO7 groups. Tetrahedra [GaO4] are linked by shared O(3) and O(7) atoms to form infinite chains along the e axis. (C) 2002 Elsevier Science, (USA).
引用
收藏
页码：119 / 124
页数：6
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