Defect clusters in titanium-substituted spinel-related lithium ferrite

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1663-1667
Number of pages5
JournalJournal of Physics and Chemistry of Solids
Issue number10
Publication statusPublished - Oct 2004
Externally publishedYes


  • 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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