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Ab initio structure determination of BiPb2VO6 from powder diffraction data

Radosavljevic Evans, Ivana; Howard, Judith A K; Withers, Raymond; Evans, John S O


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.

CollectionsANU Research Publications
Date published: 2001
Type: Journal article
Source: Chemical Communications


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