James W. Lewis
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.
Authors
Julia L. Payne
Professor Ivana Evans ivana.radosavljevic@durham.ac.uk
Professor
Harold T. Stokes
Branton J. Campbell
Professor John Evans john.evans@durham.ac.uk
Professor
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 |
Public URL | https://durham-repository.worktribe.com/output/1399575 |
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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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