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)
	Ma, HW ; Liang, JK ; Wu, L ; Liu, GY ; Rao, GH ; Chen, XL
刊名	JOURNAL OF SOLID STATE CHEMISTRY
	2004
卷号	177 期号:10 页码:3454
关键词	VOM TYPUS 2MEO.X2O5.B2O3 CRYSTAL-STRUCTURE PHOSPHIDE BORATE BOROPHOSPHATE
ISSN号	0022-4596
通讯作者	Ma, HW: Chinese Acad Sci, Inst Phys, 8,3rd South St,Zhongguancun, Beijing 100080, Peoples R China.
中文摘要	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.
收录类别	SCI
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/33383]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Ma, HW,Liang, JK,Wu, L,et al. Ab initio structure determination of new compound Ba-3(BO3)(PO4)[J]. JOURNAL OF SOLID STATE CHEMISTRY,2004,177(10):3454.
APA	Ma, HW,Liang, JK,Wu, L,Liu, GY,Rao, GH,&Chen, XL.(2004).Ab initio structure determination of new compound Ba-3(BO3)(PO4).JOURNAL OF SOLID STATE CHEMISTRY,177(10),3454.
MLA	Ma, HW,et al."Ab initio structure determination of new compound Ba-3(BO3)(PO4)".JOURNAL OF SOLID STATE CHEMISTRY 177.10(2004):3454.