An exhaustive symmetry approach to structure determination: phase transitions in Bi2Sn2O7

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

doi:10.1021/jacs.6b04947

An exhaustive symmetry approach to structure determination: phase transitions in Bi2Sn2O7

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

School of Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	8031-8042
Number of pages	12
Journal	Journal of the American Chemical Society
Volume	138
Issue number	25
Early online date	1 Jun 2016
DOIs	https://doi.org/10.1021/jacs.6b04947
Publication status	Published - 29 Jun 2016

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Copyright © 2016 American Chemical Society. 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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title = "An exhaustive symmetry approach to structure determination: phase transitions in Bi2Sn2O7",

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) {\AA}) and a much simpler description of α-Bi2Sn2O7 (monoclinic Cc, a = 13.15493(6), b = 7.54118(4), and c = 15.07672(7) {\AA}, 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.",

author = "Lewis, {James W.} and Payne, {Julia L.} and Evans, {Ivana Radosavljevic} and Stokes, {Harold T.} and Campbell, {Branton J.} and Evans, {John S. O.}",

note = "B.J.C. would like to acknowledge the US-UK Fulbright commission for a research fellowship and the University of Durham for hosting his research leave. J.W.L. would like to thank the EPSRC for a Ph.D. scholarship.",

year = "2016",

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doi = "10.1021/jacs.6b04947",

language = "English",

volume = "138",

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T1 - An exhaustive symmetry approach to structure determination: phase transitions in Bi2Sn2O7

AU - Lewis, James W.

AU - Payne, Julia L.

AU - Evans, Ivana Radosavljevic

AU - Stokes, Harold T.

AU - Campbell, Branton J.

AU - Evans, John S. O.

N1 - B.J.C. would like to acknowledge the US-UK Fulbright commission for a research fellowship and the University of Durham for hosting his research leave. J.W.L. would like to thank the EPSRC for a Ph.D. scholarship.

PY - 2016/6/29

Y1 - 2016/6/29

N2 - 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.

AB - 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.

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An exhaustive symmetry approach to structure determination: phase transitions in Bi2Sn2O7

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