Ab initio structure determination of new compound Li4CaB2O6

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	Ab initio structure determination of new compound Li4CaB2O6
	Wu, L ; Wang, C ; Chen, XL ; Li, XZ ; Xu, YP ; Cao, YG
刊名	JOURNAL OF SOLID STATE CHEMISTRY
	2004
卷号	177 期号:6 页码:1847
关键词	NONLINEAR-OPTICAL CRYSTAL PHASE-RELATIONS DIFFRACTION
ISSN号	0022-4596
通讯作者	Chen, XL: Chinese Acad Sci, Inst Phys, Nanoscale Phys & Device Lab, POB 603, Beijing 100080, Peoples R China.
中文摘要	A new compound, Li(4)WaB(2)O(6), has been synthesized by solid-state reaction and its structure has been determined from powder X-ray diffraction data by direct methods. The refinement was carried out using the Rietveld methods and the final refinement converged with R-p = 10.4% R-wp = 14.2%, R-exp = 4.97%. This compound belongs to the orthorhombic space group Pnnm, with lattice parameters a 9.24036(9) Angstrom, b = 8.09482(7) Angstrom, and c = 3.48162(4) Angstrom. Fundamental building units are isolated [BO3](3-) anionic groups, which are all parallel to the a-b plane stacked along the c-axis. The Ca atoms are six-coordinated by the O atoms to form octahedral coordination polyhedra, which are joined together through edges along the c-axis, forming infinitely long three-dimensional chains. The Li atoms have a four-fold and a five-fold coordination with O atoms that lead to complex Li-O-Li chains that also extend along the c-axis. The infrared spectrum of Li4CaB2O6 was also studied, which is consistent with the crystallographic study. (C) 2003 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/311004/33384]
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	Wu, L,Wang, C,Chen, XL,et al. Ab initio structure determination of new compound Li4CaB2O6[J]. JOURNAL OF SOLID STATE CHEMISTRY,2004,177(6):1847.
APA	Wu, L,Wang, C,Chen, XL,Li, XZ,Xu, YP,&Cao, YG.(2004).Ab initio structure determination of new compound Li4CaB2O6.JOURNAL OF SOLID STATE CHEMISTRY,177(6),1847.
MLA	Wu, L,et al."Ab initio structure determination of new compound Li4CaB2O6".JOURNAL OF SOLID STATE CHEMISTRY 177.6(2004):1847.