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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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.
|Digital Object Identifier (DOI):||doi:10.1107/S0021889802022288|
|Keywords:||resonant x-ray, substitution, glasses, environment, contrast|
Q Science > QD Chemistry
|Divisions:||University Structure - Pre August 2011 > School of Chemistry
|Date Deposited:||24 Feb 2006|
|Last Modified:||06 Aug 2015 02:19|
|RDF:||RDF+N-Triples, RDF+N3, RDF+XML, Browse.|
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