title: Ab initio structure determination of BiPb2VO6 from powder diffraction data.
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.
authors.affiliation: Department of Chemistry, University of Durham, Science Site, Durham, UK DH1 3LE. ivana.radosavljevic@durham.ac.uk
authors.forename: I R
authors.initials: IR
authors.lastname: Evans
authors.forename: J A
authors.initials: JA
authors.lastname: Howard
authors.forename: R L
authors.initials: RL
authors.lastname: Withers
authors.forename: J S
authors.initials: JS
authors.lastname: Evans