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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
Author(s) -
Henry Paul F.,
Nowell Harriott,
Weller Mark T.,
Wilson Chick C.
Publication year - 2003
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889802022288
Subject(s) - rietveld refinement , neutron diffraction , anisotropy , powder diffraction , isotope , materials science , displacement (psychology) , analytical chemistry (journal) , diffraction , crystallography , chemistry , crystal structure , physics , optics , nuclear physics , psychology , chromatography , psychotherapist
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.