Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation

Elaine A. Moore*, Hisham M. Widatallah, Frank J. Berry

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


The defect structure of lithiated tin- and titanium-doped α-Fe2O3 has been assessed using interatomic potential calculations. Of the models considered for lithiation, a model in which Li+ occupies an interstitial site balanced by the reduction of Fe3+ to Fe2+ on an Fe3+ site was found to be more favourable than the substitution of Li+ on an Fe3+ octahedral site balanced by an O2- vacancy. Insertion of lithium into the interstitial site between two adjacent M4+ ions was particularly favourable. The calculated lattice parameters decrease on lithiation as has been observed experimentally.

Original languageEnglish
Pages (from-to)519-523
Number of pages5
JournalJournal of Physics and Chemistry of Solids
Issue number3
Publication statusPublished - Mar 2002
Externally publishedYes


  • A. Ceramics
  • A. Oxides
  • D. Defects

ASJC Scopus subject areas

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


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