Rietveld refinement guidelines

被引：1874
作者：
McCusker, LB [1 ]
Von Dreele, RB
Cox, DE
Louër, D
Scardi, P
机构：
[1] Swiss Fed Inst Technol, Lab Kristallog, Zurich, Switzerland
[2] Los Alamos Natl Lab, LANSCE, Los Alamos, NM USA
[3] Brookhaven Natl Lab, Dept Phys, Brookhaven, NY USA
[4] Univ Rennes 1, Chim Solide & Inorgan Mol Lab, CNRS, UMR 6511, F-35042 Rennes, France
[5] Univ Trent, Dipartimento Ingn Mat, I-38050 Mesiano, TN, Italy
来源：
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1999年 / 32卷
关键词：
D O I：
10.1107/S0021889898009856
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A set of general guidelines for structure refinement using the Rietveld (whole-profile) method has been formulated by the International Union of Crystallography Commission on Powder Diffraction. The practical rather than the theoretical aspects of each step in a typical Rietveld refinement are discussed with a view to guiding newcomers in the field. The focus is on X-ray powder diffraction data collected on a laboratory instrument, but features specific to data from neutron (both constant-wavelength and time-of-flight) and synchrotron radiation sources are also addressed. The topics covered include (i) data collection, (ii) background contribution, (iii) peak-shape function, (iv) refinement of profile parameters, (v) Fourier analysis with powder diffraction data, (vi) refinement of structural parameters, (vii) use of geometric restraints, (viii) calculation of e.s.d.'s, (ix) interpretation of R values and (x) some common problems and possible solutions.
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收藏
页码：36 / 50
页数：15
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