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R factors in Rietveld analysis: How good is good enough?

  • Brian H. Toby (a1)

The definitions for important Rietveld error indices are defined and discussed. It is shown that while smaller error index values indicate a better fit of a model to the data, wrong models with poor quality data may exhibit smaller values error index values than some superb models with very high quality data.

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W. I. F. David (2004). “Powder diffraction: Least-squares and beyond,” J. Res. Natl. Inst. Stand. Technol. JRITEF 1044-677X109, 107123.

A. Le Bail , H. Duroy , and J. L. Fourquet (1988). “Ab Initio structure determination of LiSbWO6 by X-ray powder diffraction,” Mater. Res. Bull. MRBUAC 0025-540810.1016/0025-5408(88)90019-023, 447452.

L. B. McCusker , R. B. Von Dreele , D. E. Cox , D. Louër , and P. Scardi (1999). “Rietveld refinement guidelines,” J. Appl. Crystallogr. JACGAR 0021-889810.1107/S002188989800985632, 3650.

G. S. Pawley (1981). “Unit-cell refinement from powder diffraction scans,” J. Appl. Crystallogr. JACGAR 0021-889810.1107/S002188988100961814, 357361.

E. Prince (2004). Mathematical Techniques in Crystallography and Materials Science 3rd ed. (Springer, New York).

H. M. Rietveld (1969). “A profile refinement method for nuclear and magnetic structures,” J. Appl. Crystallogr. JACGAR 0021-889810.1107/S00218898690065582, 6571.

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Powder Diffraction
  • ISSN: 0885-7156
  • EISSN: 1945-7413
  • URL: /core/journals/powder-diffraction
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