Two new models for the defect structure of Sn-doped α-phase material were assessed by using interatomic potential calculations. The results showed that a structure which assumed that Sn (or Ti) partially substituted at octahedral Fe sites, as well as partially occupying empty interstitial octahedral sites in corundum-related material, was more favourable than an alternative model in which the Sn (or Ti) ions occupied only the empty interstitial sites.

Rationalisation of Defect Structure of Tin- and Titanium-Doped α-Fe2O3 using Interatomic Potential Calculations. F.J.Berry, A.Bohórquez, E.A.Moore: Solid State Communications, 1999, 109[3], 207-11