Coupled Li1+/Nb5+ and O2-/F- ordering on the Na and Cl sites of the average NaCl structure of Li4NbO4F

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dc.contributor.authorNorén, Len_AU
dc.contributor.authorWithers, RLen_AU
dc.contributor.authorGoossens, DJen_AU
dc.contributor.authorElcombe, MMen_AU
dc.contributor.authorKearley, GJen_AU
dc.date.accessioned2009-07-21T05:22:13Zen_AU
dc.date.accessioned2010-04-30T05:04:22Zen_AU
dc.date.available2009-07-21T05:22:13Zen_AU
dc.date.available2010-04-30T05:04:22Zen_AU
dc.date.issued2009-05en_AU
dc.date.statistics2009-05en_AU
dc.description.abstractThe average, as well as the cation and anion 'disordered', crystal Structure of Li4NbO4F has been carefully investigated via coupled neutron and X-ray powder diffraction studies as well as via electron diffraction studies. The existence of a spectacular highly structured diffuse intensity distribution in the latter provides strong evidence for coupled Li1+/Nb5+ and O2-/F- ordering on the Na and Cl sites of the average NaCl structure of Li4NbO4F. Bond valence sum calculations have been used to investigate local crystal chemistry as well as to Suggest plausible local crystal chemical constraints while ab initio DFT based theoretical calculations of a 2 x 2 x 2 supercell have been carried Out in order to provide additional insight into the local crystal chemistry of this compound. © 2009, Elsevier Ltd.en_AU
dc.identifier.citationNorén, L., Withers, R. L., Goossens, D. J., Elcombe, M., & Kearley, G. J. (2009). Coupled Li1+/Nb5+ and O2-/F- ordering on the Na and Cl sites of the average NaCl structure of Li4NbO4F. Journal of Solid State Chemistry, 182(5), 1109-1114. doi:10.1016/j.jssc.2009.02.015en_AU
dc.identifier.govdoc1283en_AU
dc.identifier.issn0022-4596en_AU
dc.identifier.issue5en_AU
dc.identifier.journaltitleJournal of Solid State Chemistryen_AU
dc.identifier.pagination1109-1114en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.jssc.2009.02.015en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/1529en_AU
dc.identifier.volume182en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectDiffuse scatteringen_AU
dc.subjectElectron diffractionen_AU
dc.subjectOxyfluoridesen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectCrystal structureen_AU
dc.subjectCouplingen_AU
dc.titleCoupled Li1+/Nb5+ and O2-/F- ordering on the Na and Cl sites of the average NaCl structure of Li4NbO4Fen_AU
dc.typeJournal Articleen_AU
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