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

doi:10.1016/j.jssc.2003.12.027

IMR OpenIR

	Ab initio structure determination of new compound Ba-3(BO3)(PO4)
	Ma, HW ; Liang, JK ; Wu, L ; Liu, GY ; Rao, GH ; Chen, XL
通讯作者	Ma, HW(hwma@aphy.iphy.ac.cn)
	2004-10-01
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.
关键词	Ba3BPO7 borophosphate structure determinations x-ray powder diffraction
DOI	10.1016/j.jssc.2003.12.027
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Inorganic & Nuclear ; Chemistry, Physical
WOS记录号	WOS:000224465500029
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/81677
通讯作者	Ma, HW
作者单位	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
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):3454-3459.
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),3454-3459.
MLA	Ma, HW,et al."Ab initio structure determination of new compound Ba-3(BO3)(PO4)".JOURNAL OF SOLID STATE CHEMISTRY 177.10(2004):3454-3459.