Defect clusters in titanium-substituted spinel-related lithium ferrite

H. M. Widatallah; E. A. Moore

doi:10.1016/j.jpcs.2004.04.002

Defect clusters in titanium-substituted spinel-related lithium ferrite

H. M. Widatallah, E. A. Moore^*

^*Corresponding author for this work

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

8 Citations (Scopus)

Abstract

The cation distribution in spinel-related titanium-substituted lithium ferrite, Li_0.5+0.5xFe_2.5-1.5xTi_xO₄ has been explored using interatomic potential and ab initio calculations. The results suggest that the cation distribution with Ti⁴⁺ substituting for Fe³⁺ on octahedral B sites and excess Li⁺ substituting for Fe³⁺ on tetrahedral A sites is stabilised by the formation of clusters of two octahedrally coordinated Ti⁴⁺ ions and one tetrahedrally coordinated Li⁺ ion linked through a common oxygen.

Original language	English
Pages (from-to)	1663-1667
Number of pages	5
Journal	Journal of Physics and Chemistry of Solids
Volume	65
Issue number	10
DOIs	https://doi.org/10.1016/j.jpcs.2004.04.002
Publication status	Published - Oct 2004
Externally published	Yes

Keywords

A. Ceramics
A. Magnetic materials
C. Ab initio calculations
D. Defects

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

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10.1016/j.jpcs.2004.04.002

Cite this

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title = "Defect clusters in titanium-substituted spinel-related lithium ferrite",

abstract = "The cation distribution in spinel-related titanium-substituted lithium ferrite, Li0.5+0.5xFe2.5-1.5xTixO4 has been explored using interatomic potential and ab initio calculations. The results suggest that the cation distribution with Ti4+ substituting for Fe3+ on octahedral B sites and excess Li+ substituting for Fe3+ on tetrahedral A sites is stabilised by the formation of clusters of two octahedrally coordinated Ti4+ ions and one tetrahedrally coordinated Li+ ion linked through a common oxygen.",

keywords = "A. Ceramics, A. Magnetic materials, C. Ab initio calculations, D. Defects",

author = "Widatallah, {H. M.} and Moore, {E. A.}",

note = "Funding Information: We thank The Abdus Salam International Centre for Theoretical Physics (ICTP) Trieste for support (HMW) and the UK computational chemistry working party for a grant of time on the EPSRC superscalar facility at the Rutherford Appleton Laboratories.",

year = "2004",

month = oct,

doi = "10.1016/j.jpcs.2004.04.002",

language = "English",

volume = "65",

pages = "1663--1667",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

publisher = "Elsevier Limited",

number = "10",

}

TY - JOUR

T1 - Defect clusters in titanium-substituted spinel-related lithium ferrite

AU - Widatallah, H. M.

AU - Moore, E. A.

N1 - Funding Information: We thank The Abdus Salam International Centre for Theoretical Physics (ICTP) Trieste for support (HMW) and the UK computational chemistry working party for a grant of time on the EPSRC superscalar facility at the Rutherford Appleton Laboratories.

PY - 2004/10

Y1 - 2004/10

N2 - The cation distribution in spinel-related titanium-substituted lithium ferrite, Li0.5+0.5xFe2.5-1.5xTixO4 has been explored using interatomic potential and ab initio calculations. The results suggest that the cation distribution with Ti4+ substituting for Fe3+ on octahedral B sites and excess Li+ substituting for Fe3+ on tetrahedral A sites is stabilised by the formation of clusters of two octahedrally coordinated Ti4+ ions and one tetrahedrally coordinated Li+ ion linked through a common oxygen.

AB - The cation distribution in spinel-related titanium-substituted lithium ferrite, Li0.5+0.5xFe2.5-1.5xTixO4 has been explored using interatomic potential and ab initio calculations. The results suggest that the cation distribution with Ti4+ substituting for Fe3+ on octahedral B sites and excess Li+ substituting for Fe3+ on tetrahedral A sites is stabilised by the formation of clusters of two octahedrally coordinated Ti4+ ions and one tetrahedrally coordinated Li+ ion linked through a common oxygen.

KW - A. Ceramics

KW - A. Magnetic materials

KW - C. Ab initio calculations

KW - D. Defects

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DO - 10.1016/j.jpcs.2004.04.002

M3 - Article

AN - SCOPUS:3142678844

SN - 0022-3697

VL - 65

SP - 1663

EP - 1667

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

IS - 10

ER -

Defect clusters in titanium-substituted spinel-related lithium ferrite

Abstract

Keywords

ASJC Scopus subject areas

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