UACIEM: A new method to extract reliable intensities of nonequivalent systematical overlapping reflections from powder diffraction data

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	UACIEM: A new method to extract reliable intensities of nonequivalent systematical overlapping reflections from powder diffraction data
	H. W. Ma; J. K. Liang; G. Y. Liu; G. H. Rao
	2004
发表期刊	Powder Diffraction
ISSN	0885-7156
卷号	19 期号:4 页码:333-339
摘要	A new method, namely UACIEM, to extract reliable intensities of nonequivalent systematical overlapping reflections has been proposed and tested by simulated powder diffraction data from known crystal structures. Using both crystallographic and structural chemistry information, the method reconstructs diffraction intensities and solves a crystal structure through an iterative procedure. Our study shows that UACIEM is successful for cases where more than 30% of the total scattering power is located with precision from equivalent systematical overlapping reflections. The UACIEM process is not needed when equivalent systematical overlapping reflections are sufficient to reveal a crystal structure. UACIEM may fail in cases when: (i) only a small portion of the total scattering power (e.g., less than 7%) can be located, and (ii) most of the total scattering power (e.g., 95%) is located, but the atomic coordinates are not accurately known. The UACIEM method is superior to the simple equipartition methods for nonequivalent systematical overlapping reflections. (C) 2004 International Centre for Diffraction Data.
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 110015, peoples r china.;ma, hw (reprint author), chinese acad sci, inst phys, beijing 100080, peoples r china;hwma@aphy.iphy.ac.cn jkliang@aphy.iphy.ac.cn
关键词	Nonequivalent Systematical Overlapping Reflection Uaciem Structure Determination Abinitio Structure Determination X-ray-diffraction Crystal-structures Refinement
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WOS记录号	WOS:000225852200005
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35495
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,G. Y. Liu,et al. UACIEM: A new method to extract reliable intensities of nonequivalent systematical overlapping reflections from powder diffraction data[J]. Powder Diffraction,2004,19(4):333-339.
APA	H. W. Ma,J. K. Liang,G. Y. Liu,&G. H. Rao.(2004).UACIEM: A new method to extract reliable intensities of nonequivalent systematical overlapping reflections from powder diffraction data.Powder Diffraction,19(4),333-339.
MLA	H. W. Ma,et al."UACIEM: A new method to extract reliable intensities of nonequivalent systematical overlapping reflections from powder diffraction data".Powder Diffraction 19.4(2004):333-339.