Ab initio structure determination of BiPb2VO6 from powder diffraction dataElectronic supplementary information (ESI) available: fractional coordinates and valence sums, bond distances and angles and virtual reality image of Fig. 2. See http://www.rsc.org/suppdata/cc/b1/b105242j/

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.