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dc.contributor.authorLewis, James W.
dc.contributor.authorPayne, Julia L.
dc.contributor.authorEvans, Ivana Radosavljevic
dc.contributor.authorStokes, Harold T.
dc.contributor.authorCampbell, Branton J.
dc.contributor.authorEvans, John S. O.
dc.identifier.citationLewis , J W , Payne , J L , Evans , I R , Stokes , H T , Campbell , B J & Evans , J S O 2016 , ' An exhaustive symmetry approach to structure determination: phase transitions in Bi2Sn2O7 ' , Journal of the American Chemical Society , vol. 138 , no. 25 , pp. 8031-8042 .
dc.identifier.otherPURE: 244334913
dc.identifier.otherPURE UUID: ea0338ab-dabd-4d57-95ce-44791f2f545c
dc.identifier.otherScopus: 84976587105
dc.identifier.otherWOS: 000378984300037
dc.identifier.otherORCID: /0000-0003-3324-6018/work/60888226
dc.descriptionB.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.en
dc.description.abstractThe 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.
dc.relation.ispartofJournal of the American Chemical Societyen
dc.rightsCopyright © 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.en
dc.subjectQD Chemistryen
dc.subjectColloid and Surface Chemistryen
dc.titleAn exhaustive symmetry approach to structure determination: phase transitions in Bi2Sn2O7en
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.description.statusPeer revieweden

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