Show simple item record

Files in this item

Thumbnail

Item metadata

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.date.accessioned2016-08-12T10:30:18Z
dc.date.available2016-08-12T10:30:18Z
dc.date.issued2016-06-29
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 . https://doi.org/10.1021/jacs.6b04947en
dc.identifier.issn0002-7863
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.identifier.urihttp://hdl.handle.net/10023/9292
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.format.extent12
dc.language.isoeng
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.subjectChemistry(all)en
dc.subjectCatalysisen
dc.subjectBiochemistryen
dc.subjectColloid and Surface Chemistryen
dc.subjectNDASen
dc.subject.lccQDen
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.identifier.doihttps://doi.org/10.1021/jacs.6b04947
dc.description.statusPeer revieweden
dc.identifier.urlhttp://pubs.acs.org/doi/suppl/10.1021/jacs.6b04947en


This item appears in the following Collection(s)

Show simple item record