Ab initio structure determination of BiPb2VO6 from powder diffraction data

Ivana Radosavljevic Evans; Judith A. K. Howard; Ray L. Withers; John S. O. Evans

doi:10.1039/B105242J

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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/

Ivana Radosavljevic Evans,^a Judith A. K. Howard,^a Ray L. Withers^b and John S. O. Evans^a

Author affiliations

^a Department of Chemistry, University of Durham, Science Site, Durham, UK
E-mail: ivana.radosavljevic@durham.ac.uk; john.evans@durham.ac.uk

^b Research School of Chemistry, Australian National University, Canberra, ACT, Australia

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.

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Article information

DOI: https://doi.org/10.1039/B105242J
Article type: Communication
Submitted: 14 Jun 2001
Accepted: 17 Aug 2001
First published: 12 Sep 2001

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Chem. Commun., 2001, 1984-1985

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Ab initio structure determination of BiPb₂VO₆ from powder diffraction data

I. R. Evans, J. A. K. Howard, R. L. Withers and J. S. O. Evans, Chem. Commun., 2001, 1984 DOI: 10.1039/B105242J

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