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

Paul F. Henry, Harriott Nowell, Mark T. Weller, Chick C. Wilson

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

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.
Original languageEnglish
Pages (from-to)206-212
JournalJournal of Applied Crystallography
Volume36
Issue number2
DOIs
Publication statusPublished - 1 Apr 2003

Fingerprint Dive into the research topics of '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'. Together they form a unique fingerprint.

Cite this