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Rietveld refinement guidelines
Open accessAbstract
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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Cited by
Liu, X., Chen, N., Han, B., Xiao, X., Chen, G., Djerdj, I., & Wang, Y. (2015) · Nanoscale · doi:10.1039/c5nr03585f · Cited by 349
Ba, J., Fattakhova Rohlfing, D., Feldhoff, A., Brezesinski, T., Djerdj, I., Wark, M., & Niederberger, M. (2006) · Chemistry of Materials · doi:10.1021/cm060548q · Cited by 168
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Kularatne, K., Sissmann, O., Kohler, E., Chardin, M., Noirez, S., & Martinez, I. (2018) · Applied Geochemistry · doi:10.1016/j.apgeochem.2018.05.020 · Cited by 52
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Yaghtin, A. H., Javadpour, S., & Shariat, M. H. (2014) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2013.09.047 · Cited by 32
Metadata
- Authors
- McCusker, L. B., Von Dreele, R. B., Cox, D. E., Louër, D., & Scardi, P.
- Venue
- Journal of Applied Crystallography
- Published
- 1999-02-01
- Volume
- 32
- Issue
- 1
- Pages
- 36-50
- ISSN
- 0021-8898 (ISSN-L)
- OpenAlex
- W2140176341
- Cited by
- 2,361
- References
- 0
- FWCI
- 18.58
- Type
- journal article
- Language
- en
- Open access
- bronze
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- McCusker, L. B., Von Dreele, R. B., Cox, D. E., Louër, D., & Scardi, P. (1999). Rietveld refinement guidelines. Journal of Applied Crystallography. https://doi.org/10.1107/s0021889898009856
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