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An Exhaustive Symmetry Approach to Structure Determination: Phase Transitions in Bi2Sn2O7

Lewis, James W.; Payne, Julia L.; Evans, Ivana Radosavljevic; Stokes, Harold T.; Campbell, Branton J.; Evans, John S.O.

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Authors

James W. Lewis

Julia L. Payne

Ivana Radosavljevic Evans

Harold T. Stokes

Branton J. Campbell



Contributors

Abstract

The exploitable properties of many materials are intimately linked to symmetry-lowering structural phase transitions. We present an automated and exhaustive symmetry-mode method for systematically exploring and solving such structures which will be widely applicable to a range of functional materials. We exemplify the method with an investigation of the Bi2Sn2O7 pyrochlore, which has been shown to undergo transitions from a parent γ cubic phase to β and α structures on cooling. The results include the first reliable structural model for β-Bi2Sn2O7 (orthorhombic Aba2, a = 7.571833(8), b = 21.41262(2), and c = 15.132459(14) Å) and a much simpler description of α-Bi2Sn2O7 (monoclinic Cc, a = 13.15493(6), b = 7.54118(4), and c = 15.07672(7) Å, β = 125.0120(3)°) than has been presented previously. We use the symmetry-mode basis to describe the phase transition in terms of coupled rotations of the Bi2O′ anti-cristobalite framework, which allow Bi atoms to adopt low-symmetry coordination environments favored by lone-pair cations.

Citation

Lewis, J. W., Payne, J. L., Evans, I. R., Stokes, H. T., Campbell, B. J., & Evans, J. S. (2016). An Exhaustive Symmetry Approach to Structure Determination: Phase Transitions in Bi2Sn2O7. Journal of the American Chemical Society, 138(25), 8031-8042. https://doi.org/10.1021/jacs.6b04947

Journal Article Type Article
Acceptance Date May 13, 2016
Online Publication Date Jun 1, 2016
Publication Date Jun 29, 2016
Deposit Date Aug 5, 2016
Publicly Available Date Aug 5, 2016
Journal Journal of the American Chemical Society
Print ISSN 0002-7863
Electronic ISSN 1520-5126
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 138
Issue 25
Pages 8031-8042
DOI https://doi.org/10.1021/jacs.6b04947

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Copyright Statement
This is an open access article published under a Creative Commons Attribution (CC-BY)
License, which permits unrestricted use, distribution and reproduction in any medium,
provided the author and source are cited.





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