Ab initio structure determination of BiPb2VO6 from powder diffraction data

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

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. (online). Ab initio structure determination of BiPb2VO6 from powder diffraction data. Chemical Communications, 1984-1985

• Journal Article Type: Article
• Journal: Chemical Communications
• Print ISSN: 1359-7345
• Electronic ISSN: 1364-548X
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Issue: 19
• Pages: 1984-1985
• Public URL: https://durham-repository.worktribe.com/output/1556375
• Publisher URL: <Go to ISI>://000171584200041