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Ab initio structure determination of BiPb2VO6 from powder diffraction data
I R Evans1, J A Howard, R L Withers
1Department of Chemistry, University of Durham, Science Site, Durham, UK DH1 3LE. ivana.radosavljevic@durham.ac.uk
Chemical Communications (Cambridge, England)
|September 21, 2002
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.