Coupled Li 1+ /Nb 5+ and O 2- /F - ordering on the Na and Cl sites of the average NaCl structure of Li 4 NbO 4 F
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Noren, Lasse; Withers, Raymond; Goossens, Darren; Elcombe, Margaret M; Kearley, Gordon
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The 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...[Show more]
dc.contributor.author | Noren, Lasse | |
---|---|---|
dc.contributor.author | Withers, Raymond | |
dc.contributor.author | Goossens, Darren | |
dc.contributor.author | Elcombe, Margaret M | |
dc.contributor.author | Kearley, Gordon | |
dc.date.accessioned | 2015-12-10T22:35:40Z | |
dc.identifier.issn | 0022-4596 | |
dc.identifier.uri | http://hdl.handle.net/1885/56363 | |
dc.description.abstract | The 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 2×2×2 supercell have been carried out in order to provide additional insight into the local crystal chemistry of this compound. | |
dc.publisher | Academic Press | |
dc.source | Journal of Solid State Chemistry | |
dc.subject | Keywords: Bond valence sum calculation; Coupled neutron and X-ray powder diffraction; DFT calculation; Disordered metal oxyfluoride; Local crystal chemistry; Structured diffuse scattering; Chemical elements; Crystal chemistry; Diffraction; Neutrons; Niobium; Powder Bond valence sum calculation; Coupled neutron and X-ray powder diffraction; DFT calculation; Disordered metal oxyfluoride; Local crystal chemistry; Structured diffuse scattering | |
dc.title | Coupled Li 1+ /Nb 5+ and O 2- /F - ordering on the Na and Cl sites of the average NaCl structure of Li 4 NbO 4 F | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.identifier.citationvolume | 182 | |
dc.date.issued | 2009 | |
local.identifier.absfor | 030206 - Solid State Chemistry | |
local.identifier.absfor | 091201 - Ceramics | |
local.identifier.absfor | 091205 - Functional Materials | |
local.identifier.ariespublication | u4217927xPUB360 | |
local.type.status | Published Version | |
local.contributor.affiliation | Noren, Lasse, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Withers, Raymond, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Goossens, Darren, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Elcombe, Margaret M, Australian Nuclear Science and Technology Organisation | |
local.contributor.affiliation | Kearley, Gordon , Australian Nuclear Science and Technology Organisation | |
local.description.embargo | 2037-12-31 | |
local.bibliographicCitation.issue | 5 | |
local.bibliographicCitation.startpage | 1109 | |
local.bibliographicCitation.lastpage | 1114 | |
local.identifier.doi | 10.1016/j.jssc.2009.02.015 | |
dc.date.updated | 2016-02-24T10:42:44Z | |
local.identifier.scopusID | 2-s2.0-65049087915 | |
local.identifier.thomsonID | 000265893700019 | |
Collections | ANU Research Publications |
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