Long-range A-site cation disorder in NaA(MO<inf>4</inf>)<inf>2</inf> (M = Mo, W) double scheelite oxides

Mullens, BG; Nicholas, MK; Marlton, FP; Brand, HEA; Gu, Q; Maynard-Casely, HE; Kennedy, BJ

Long-range A-site cation disorder in NaA(MO<inf>4</inf>)<inf>2</inf> (M = Mo, W) double scheelite oxides

Mullens, BG Nicholas, MK Marlton, FP Brand, HEA Gu, Q Maynard-Casely, HE Kennedy, BJ

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Publisher:: ACADEMIC PRESS INC ELSEVIER SCIENCE
Publication Type:: Journal Article
Citation:: Journal of Solid State Chemistry, 2023, 321
Issue Date:: 2023-05-01

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Field	Value	Language
dc.contributor.author	Mullens, BG
dc.contributor.author	Nicholas, MK
dc.contributor.author	Marlton, FP
dc.contributor.author	Brand, HEA
dc.contributor.author	Gu, Q
dc.contributor.author	Maynard-Casely, HE
dc.contributor.author	Kennedy, BJ
dc.date.accessioned	2024-02-13T00:44:16Z
dc.date.available	2024-02-13T00:44:16Z
dc.date.issued	2023-05-01
dc.identifier.citation	Journal of Solid State Chemistry, 2023, 321
dc.identifier.issn	0022-4596
dc.identifier.issn	1095-726X
dc.identifier.uri	http://hdl.handle.net/10453/175627
dc.description.abstract	Synchrotron X-ray and neutron powder diffraction methods have been used to obtain accurate long-range average structures of some double scheelite compounds of the type NaA(BO4)2 (A = La, Pr, Nd, Sm, Lu, and Bi; B = Mo, W) at room temperature. Phase pure samples were synthesized using standard solid-state methods. Rietveld refinements using combined synchrotron X-ray diffraction (SXRD) and neutron diffraction (NPD) revealed a random distribution of the Na and A-type cations regardless of the presence of 6s2 lone pairs (such as Bi3+) and the difference in oxidation states and ionic radii between the cations. The NaA(BO4)2 (A = La, Pr, Nd, Sm, Lu, and Bi) series displayed linear trends in lattice parameters and AO8 polyhedra volume with the ionic radius of the A-type cation for the lanthanoids, but a deviation from the trend was observed for A = Bi3+. The NaBi(BO4)2 structure has a smaller than expected unit cell volume than based on extrapolation from the corresponding NaLn(BO4)2 series, possibly due to short-range ordering of the 6s2 lone pair electrons.
dc.language	English
dc.publisher	ACADEMIC PRESS INC ELSEVIER SCIENCE
dc.relation.ispartof	Journal of Solid State Chemistry
dc.relation.isbasedon	10.1016/j.jssc.2023.123871
dc.rights	info:eu-repo/semantics/closedAccess
dc.subject	0302 Inorganic Chemistry, 0303 Macromolecular and Materials Chemistry, 0306 Physical Chemistry (incl. Structural)
dc.subject.classification	Inorganic & Nuclear Chemistry
dc.subject.classification	3402 Inorganic chemistry
dc.subject.classification	3403 Macromolecular and materials chemistry
dc.title	Long-range A-site cation disorder in NaA(MO<inf>4</inf>)<inf>2</inf> (M = Mo, W) double scheelite oxides
dc.type	Journal Article
utslib.citation.volume	321
utslib.for	0302 Inorganic Chemistry
utslib.for	0303 Macromolecular and Materials Chemistry
utslib.for	0306 Physical Chemistry (incl. Structural)
pubs.organisational-group	University of Technology Sydney
pubs.organisational-group	University of Technology Sydney/Faculty of Science
pubs.organisational-group	University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	closed_access	*
dc.date.updated	2024-02-13T00:44:15Z
pubs.publication-status	Published
pubs.volume	321

Abstract:

Synchrotron X-ray and neutron powder diffraction methods have been used to obtain accurate long-range average structures of some double scheelite compounds of the type NaA(BO4)2 (A = La, Pr, Nd, Sm, Lu, and Bi; B = Mo, W) at room temperature. Phase pure samples were synthesized using standard solid-state methods. Rietveld refinements using combined synchrotron X-ray diffraction (SXRD) and neutron diffraction (NPD) revealed a random distribution of the Na and A-type cations regardless of the presence of 6s2 lone pairs (such as Bi3+) and the difference in oxidation states and ionic radii between the cations. The NaA(BO4)2 (A = La, Pr, Nd, Sm, Lu, and Bi) series displayed linear trends in lattice parameters and AO8 polyhedra volume with the ionic radius of the A-type cation for the lanthanoids, but a deviation from the trend was observed for A = Bi3+. The NaBi(BO4)2 structure has a smaller than expected unit cell volume than based on extrapolation from the corresponding NaLn(BO4)2 series, possibly due to short-range ordering of the 6s2 lone pair electrons.

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