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, 206-212. (doi:10.1107/S0021889802022288).

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Description/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.

Item Type: Article
Related URLs:
Keywords: resonant x-ray, substitution, glasses, environment, contrast
Subjects: Q Science
Q Science > QD Chemistry
Divisions: University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 19977
Date Deposited: 24 Feb 2006
Last Modified: 27 Mar 2014 18:09
URI: http://eprints.soton.ac.uk/id/eprint/19977

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