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Ab initio structure determination of BiPb2VO6 from powder diffraction data

Evans, I.R.; Howard, J.A.K.; Withers, R.L.; Evans, J.S.O.

Authors

J.A.K. Howard

R.L. Withers



Abstract

The crystal structure of BiPb2VO6 has been determined from powder diffraction data using a combination of direct methods and the novel approach of applying simulated annealing methods simultaneously to X-ray and neutron data; BiPb2VO6 is a polar, noncentrosymmetric, second harmonic generation active material and its crystal structure is one of the more complex to be solved ab initio from powder diffraction data.

Citation

Evans, I., Howard, J., Withers, R., & Evans, J. (2001). Ab initio structure determination of BiPb2VO6 from powder diffraction data. Chemical Communications, 1984-1985

Journal Article Type Article
Publication Date 2001-10
Journal Chemical Communications
Print ISSN 1359-7345
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Issue 19
Pages 1984-1985
Publisher URL <Go to ISI>://000171584200041