Ab initio structure determination of new compound Ba-3(BO3)(PO4)

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	Ab initio structure determination of new compound Ba-3(BO3)(PO4)
	H. W. Ma; J. K. Liang; L. Wu; G. Y. Liu; G. H. Rao; X. L. Chen
	2004
发表期刊	Journal of Solid State Chemistry
ISSN	0022-4596
卷号	177 期号:10 页码:3454-3459
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.
部门归属	chinese acad sci, inst phys, beijing 100080, peoples r china. chinese acad sci, ctr condensed matter phys, beijing 100080, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;ma, hw (reprint author), chinese acad sci, inst phys, 8,3rd south st,zhongguancun, beijing 100080, peoples r china;hwma@aphy.iphy.ac.cn jkliang@aphy.jphy.ac.cn
关键词	Ba3bpo7 Borophosphate Structure Determinations X-ray Powder Diffraction Vom Typus 2meo.x2o5.b2o3 Crystal-structure Phosphide Borate Borophosphate
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WOS记录号	WOS:000224465500029
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35496
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. W. Ma,J. K. Liang,L. Wu,et al. Ab initio structure determination of new compound Ba-3(BO3)(PO4)[J]. Journal of Solid State Chemistry,2004,177(10):3454-3459.
APA	H. W. Ma,J. K. Liang,L. Wu,G. Y. Liu,G. H. Rao,&X. L. Chen.(2004).Ab initio structure determination of new compound Ba-3(BO3)(PO4).Journal of Solid State Chemistry,177(10),3454-3459.
MLA	H. W. Ma,et al."Ab initio structure determination of new compound Ba-3(BO3)(PO4)".Journal of Solid State Chemistry 177.10(2004):3454-3459.