Ab initio structure determination of new compound Ba3(BO3)(PO4)

被引：15
作者：
Ma, HW
Liang, JK
Wu, L
Liu, GY
Rao, GH
Chen, XL
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] Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
来源：
JOURNAL OF SOLID STATE CHEMISTRY | 2004年 / 177卷 / 10期
基金：
中国国家自然科学基金;
关键词：
Ba3BPO7; borophosphate; structure determinations; x-ray powder diffraction;
D O I：
10.1016/j.jssc.2003.12.027
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The crystal structure of new compound Ba3BPO7 was determined by ab initio method from high-resolution conventional X-ray powder diffraction data. The Rietveld refinement converged to R-p = 5.92%, R-wp = 8.87%, R-exp = 5.00% with the following details: Hexagonal, space group P6(3)mc, a = 5.4898 (1) Angstrom, c = 14.7551 (1) Angstrom, Z = 2. The basic unit of the structure is the [BaO10]-[BO3]-[PO4] polar polyhedra-chain composed of Ba1-B-P-O cluster. These chains, running along c-axis, stack in a HCP mode to build the whole structure wish triangular prism channels. The channels are parallel to c-axis too, in which Ba2 and Ba3 are located. (C) 2004 Elsevier Inc. All rights reserved.
引用
收藏
页码：3454 / 3459
页数：6
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