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

Lasse Norén; Ray L. Withers; Darren J. Goossens; Margaret Elcombe; Gordon J. Kearley

doi:10.1016/j.jssc.2009.02.015

Coupled Li¹⁺/Nb⁵⁺ and O^2-/F^- ordering on the Na and Cl sites of the average NaCl structure of Li₄NbO₄F

Lasse Norén, Ray L. Withers^*, Darren J. Goossens, Margaret Elcombe, Gordon J. Kearley

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

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 O^2-/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.

Original language	English
Pages (from-to)	1109-1114
Number of pages	6
Journal	Journal of Solid State Chemistry
Volume	182
Issue number	5
DOIs	https://doi.org/10.1016/j.jssc.2009.02.015
Publication status	Published - May 2009

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10.1016/j.jssc.2009.02.015

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

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.",

keywords = "Bond valence sum calculation, Coupled neutron and X-ray powder diffraction, DFT calculation, Disordered metal oxyfluoride, Local crystal chemistry, Structured diffuse scattering",

author = "Lasse Nor{\'e}n and Withers, {Ray L.} and Goossens, {Darren J.} and Margaret Elcombe and Kearley, {Gordon J.}",

year = "2009",

month = may,

doi = "10.1016/j.jssc.2009.02.015",

language = "English",

volume = "182",

pages = "1109--1114",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

number = "5",

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T1 - Coupled Li1+/Nb5+ and O2-/F- ordering on the Na and Cl sites of the average NaCl structure of Li4NbO4F

AU - Norén, Lasse

AU - Withers, Ray L.

AU - Goossens, Darren J.

AU - Elcombe, Margaret

AU - Kearley, Gordon J.

PY - 2009/5

Y1 - 2009/5

N2 - 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.

AB - 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.

KW - Bond valence sum calculation

KW - Coupled neutron and X-ray powder diffraction

KW - DFT calculation

KW - Disordered metal oxyfluoride

KW - Local crystal chemistry

KW - Structured diffuse scattering

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U2 - 10.1016/j.jssc.2009.02.015

DO - 10.1016/j.jssc.2009.02.015

M3 - Article

SN - 0022-4596

VL - 182

SP - 1109

EP - 1114

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

IS - 5

ER -

Coupled Li¹⁺/Nb⁵⁺ and O^2-/F^- ordering on the Na and Cl sites of the average NaCl structure of Li₄NbO₄F

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