Premium
Rietveld refinement guidelines
Author(s) -
McCusker L. B.,
Von Dreele R. B.,
Cox D. E.,
Louër D.,
Scardi P.
Publication year - 1999
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889898009856
Subject(s) - rietveld refinement , powder diffraction , diffraction , synchrotron radiation , neutron diffraction , synchrotron , crystallography , materials science , physics , chemistry , optics
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.