Iron(III) as a defect in diantimony tetroxide

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Defect structures for Fe(III) in both alpha- and beta-diantimony tetroxide are explored using computer modelling techniques. A new favourable interstitial position for Fe(III) is identified, but the most energetically favourable defect reaction incorporating Fe(III) in diantimony tetroxide was found to be that in which the transition metal ion replaced an Sb(III) ion. The most favourable intrinsic defect in diantimony tetroxide is found to be an oxide ion Frenkel defect. This is considerably more favourable for the alpha form due to the asymmetric structure of this form. Incorporation of iron close to such a defect makes substitution on the Sb(III) site more favourable for the beta form.

Original languageEnglish
Pages (from-to)2361-2367
Number of pages7
JournalMaterials Research Bulletin
Issue number8-9
Publication statusPublished - 2008


  • A. Inorganic compounds
  • A. Oxides
  • D. Catalytic properties
  • D. Defects

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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