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