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Unit-cell refinement from powder diffraction scans
Abstract
A procedure for the refinement of the crystal unit cell from a powder diffraction scan is presented. In this procedure knowledge of the crystal structure is not required, and at the end of the refinement a list of indexed intensities is produced. This list may well be usable as the starting point for the application of direct methods. The problems of least-squares ill-conditioning due to overlapping reflections are overcome by constraints. An example, using decafluorocyclohexene, C 6 F 10, shows the quality of fit obtained in a case which may even be a false minimum. The method should become more relevant as powder scans of improved resolution become available, through the use of pulsed neutron sources.
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Cited by
Rietveld refinement guidelines
McCusker, L. B., Von Dreele, R. B., Cox, D. E., Louër, D., & Scardi, P. (1999) · Journal of Applied Crystallography · doi:10.1107/s0021889898009856 · Cited by 2,361
Whole powder pattern modelling
Scardi, P., & Leoni, M. (2002) · Acta Crystallographica Section A Foundations of Crystallography · doi:10.1107/s0108767301021298 · Cited by 538
Skorupskii, G., Trump, B. A., Kasel, T. W., Brown, C. M., Hendon, C. H., & Dincă, M. (2020) · Nature Chemistry · doi:10.1038/s41557-019-0372-0 · Cited by 341
Wilson, S. A. (2006) · American Mineralogist · doi:10.2138/am.2006.2058 · Cited by 172
Chukanovite, Fe2(CO3)(OH)2, a new mineral from the weathered iron meteorite Dronino
Pekov, I. V., Perchiazzi, N., Merlino, S., Kalachev, V. N., Merlini, M., & Zadov, A. E. (2007) · European Journal of Mineralogy · doi:10.1127/0935-1221/2007/0019-1767 · Cited by 98
Metadata
- Authors
- Pawley, G. S.
- Venue
- Journal of Applied Crystallography
- Published
- 1981-12-01
- Volume
- 14
- Issue
- 6
- Pages
- 357-361
- ISSN
- 0021-8898 (ISSN-L)
- OpenAlex
- W2047946709
- Cited by
- 1,965
- References
- 0
- FWCI
- 1.00
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pawley, G. S. (1981). Unit-cell refinement from powder diffraction scans. Journal of Applied Crystallography. https://doi.org/10.1107/s0021889881009618
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