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Octahedral tilting in the polar hexagonal tungsten bronzes RbNbW2O9 and KNbW2O9

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dc.contributor.authorMcNulty, Jason A.
dc.contributor.authorGibbs, Alexandra
dc.contributor.authorLightfoot, Philip
dc.contributor.authorMorrison, Finlay D.
dc.date.accessioned2019-09-27T15:30:03Z
dc.date.available2019-09-27T15:30:03Z
dc.date.issued2019-10
dc.identifier.citationMcNulty , J A , Gibbs , A , Lightfoot , P & Morrison , F D 2019 , ' Octahedral tilting in the polar hexagonal tungsten bronzes RbNbW 2 O 9 and KNbW 2 O 9 ' , Acta Crystallographica. Section B, Structural Science , vol. 75 , no. Part 5 , B75 . https://doi.org/10.1107/S2052520619009260en
dc.identifier.issn0108-7681
dc.identifier.otherPURE: 260900032
dc.identifier.otherPURE UUID: 832c5bc8-8171-42f5-9f79-e022089e8e1a
dc.identifier.otherORCID: /0000-0001-7048-3982/work/61978767
dc.identifier.otherORCID: /0000-0002-2813-3142/work/61978795
dc.identifier.otherScopus: 85074337971
dc.identifier.otherWOS: 000492842900006
dc.identifier.urihttps://hdl.handle.net/10023/18571
dc.descriptionWe thank the Science and Technology Facilities Council (STFC) for the provision of neutron diffraction facilities at ISIS (HRPD experiment RB1710021, doi: 10.5286/ISIS.E.RB1710021) and the School of Chemistry, University of St Andrews for funding of a studentship to JAM through the EPSRC doctoral training grant (EP/K503162/1).en
dc.description.abstractThe ambient temperature structures (orthorhombic, space group, Cmc21) of the polar hexagonal tungsten bronzes RbNbW2O9 and KNbW2O9 have been determined by high-resolution powder neutron diffraction. Displacement of the A-site cation in the polar c-axis, with concomitant octahedral tilting, occurs to optimise the A-cation bonding environment reducing the coordination from 18 to 16. This effect is more evident in KNbW2O9 due to decreased A-cation size. The octahedral tilting in both compositions results in a doubling of the c-axis that has not previously been reported, highlighting the importance of neutron diffraction as a complementary technique for structural determination of such systems.
dc.format.extent7
dc.language.isoeng
dc.relation.ispartofActa Crystallographica. Section B, Structural Scienceen
dc.rightsCopyright © International Union of Crystallography. This work has been made available online in accordance with publisher policies or with permission. Permission for further reuse of this content should be sought from the publisher or the rights holder. This is the final published version of the work, which was originally published at https://doi.org/10.1107/S2052520619009260en
dc.subjectOctahedral tiltingen
dc.subjectPolar bearsen
dc.subjectHexagonal tungsten bronzesen
dc.subjectPowder neutron diffractionen
dc.subjectSymmetry mode analysis.en
dc.subjectQD Chemistryen
dc.subjectDASen
dc.subject.lccQDen
dc.titleOctahedral tilting in the polar hexagonal tungsten bronzes RbNbW2O9 and KNbW2O9en
dc.typeJournal articleen
dc.contributor.sponsorEPSRCen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1107/S2052520619009260
dc.description.statusPeer revieweden
dc.identifier.grantnumberEP/P024637/1en


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