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 (SciVal)

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

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

Access to Document

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",

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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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U2 - 10.1016/j.jpcs.2004.04.002

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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