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

Published online by Cambridge University Press:  05 March 2012

H. W. Ma ,
J. K. Liang ,
G. Y. Liu  and
G. H. Rao
H. W. Ma*
Affiliation:
Institute of Physics & Center for Condensed Matter Physics, Chinese Academy of Sciences, Beijing 100080, China
J. K. Liang*
Affiliation:
Institute of Physics & Center for Condensed Matter Physics, Chinese Academy of Sciences, Beijing 100080, Chinaand International Center for Materials Physics, Academia Sinica, Shenyang 110015, China
G. Y. Liu
Affiliation:
Institute of Physics & Center for Condensed Matter Physics, Chinese Academy of Sciences, Beijing 100080, China
G. H. Rao
Affiliation:
Institute of Physics & Center for Condensed Matter Physics, Chinese Academy of Sciences, Beijing 100080, China
*
a)Electronic mail: [email protected]
b)Electronic mail: [email protected]
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Abstract

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.

Keywords

nonequivalent systematical overlapping reflectionUACIEMstructure determination
Type
Selected Papers from 2003 Chinese National Symposium on XRD
Information
Powder Diffraction , Volume 19 , Issue 4 , December 2004 , pp. 333 - 339
Copyright
Copyright © Cambridge University Press 2004

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