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 |
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| 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 |
| Item ID: | 19977 |
| Date Deposited: | 24 Feb 2006 |
| Last Modified: | 01 Jun 2011 06:14 |
| Contributors: | Henry, P. F. (Author) Nowell, H. (Author) Weller, M. T. (Author) Wilson, C. C. (Author) |
| Date: | 1 April 2003 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/19977 |
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