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Multiple-data-set Rietveld analysis using isotopes in powder neutron diffraction. 2. Positional and anisotropic thermal displacement parameter determinations in CuO (tenorite) at 2 K and 300 K

Henry, P. F., Nowell, H., Weller, M. T. and Wilson, C. C. (2003) Multiple-data-set Rietveld analysis using isotopes in powder neutron diffraction. 2. Positional and anisotropic thermal displacement parameter determinations in CuO (tenorite) at 2 K and 300 K Journal of Applied Crystallography, 36, pp. 206-212. (doi:10.1107/S0021889802022288).

Record type: Article

Abstract

The technique of isotope-substitution neutron diffraction (ISND) and combined-data-set Rietveld analysis from powder neutron data of crystalline materials is presented and compared with single-data-set powder refinement methods. The rationale behind improvements in the precision and accuracy of the refined model as a result of reduction in parameter correlation in the least-squares technique is described. The improvements are demonstrated practically through a study of isotopically copper-substituted tenorite, CuO, at 2 and 300 K. Typically, the estimated errors on structural parameters from the combined analysis technique are 30% lower than separate single-data-set analyses. Comparison of the precision and accuracy of the structural models obtained from this investigation with previous single-crystal X-ray studies are also presented.

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Published date: 1 April 2003
Keywords: resonant x-ray, substitution, glasses, environment, contrast

Identifiers

Local EPrints ID: 19977
URI: http://eprints.soton.ac.uk/id/eprint/19977
ISSN: 0021-8898
PURE UUID: 77e8eae4-4fdc-4b4c-8b15-91461c2f7249

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Date deposited: 24 Feb 2006
Last modified: 17 Jul 2017 16:29

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Contributors

Author: P. F. Henry
Author: H. Nowell
Author: M. T. Weller
Author: C. C. Wilson

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