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An exhaustive symmetry approach to structure determination: phase transitions in Bi2Sn2O7
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dc.contributor.author | Lewis, James W. | |
dc.contributor.author | Payne, Julia L. | |
dc.contributor.author | Evans, Ivana Radosavljevic | |
dc.contributor.author | Stokes, Harold T. | |
dc.contributor.author | Campbell, Branton J. | |
dc.contributor.author | Evans, John S. O. | |
dc.date.accessioned | 2016-08-12T10:30:18Z | |
dc.date.available | 2016-08-12T10:30:18Z | |
dc.date.issued | 2016-06-29 | |
dc.identifier.citation | Lewis , 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.6b04947 | en |
dc.identifier.issn | 0002-7863 | |
dc.identifier.other | PURE: 244334913 | |
dc.identifier.other | PURE UUID: ea0338ab-dabd-4d57-95ce-44791f2f545c | |
dc.identifier.other | Scopus: 84976587105 | |
dc.identifier.other | WOS: 000378984300037 | |
dc.identifier.other | ORCID: /0000-0003-3324-6018/work/60888226 | |
dc.identifier.uri | https://hdl.handle.net/10023/9292 | |
dc.description | 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. | en |
dc.description.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. | |
dc.format.extent | 12 | |
dc.language.iso | eng | |
dc.relation.ispartof | Journal of the American Chemical Society | en |
dc.rights | 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. | en |
dc.subject | QD Chemistry | en |
dc.subject | Chemistry(all) | en |
dc.subject | Catalysis | en |
dc.subject | Biochemistry | en |
dc.subject | Colloid and Surface Chemistry | en |
dc.subject | NDAS | en |
dc.subject.lcc | QD | en |
dc.title | An exhaustive symmetry approach to structure determination: phase transitions in Bi2Sn2O7 | en |
dc.type | Journal article | en |
dc.description.version | Publisher PDF | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.identifier.doi | https://doi.org/10.1021/jacs.6b04947 | |
dc.description.status | Peer reviewed | en |
dc.identifier.url | http://pubs.acs.org/doi/suppl/10.1021/jacs.6b04947 | en |
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