The defect structure of lithiated tin- and Ti-doped α-Fe2O3 was assessed by 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 favorable than the substitution of Li+ on an Fe3+ octahedral site balanced by an O2- vacancy. Insertion of Li into the interstitial site between 2 adjacent M4+ ions was particularly favorable. The calculated lattice parameters decreased on lithiation as was observed experimentally.

Prediction of Defect Structure in Lithiated Tin- and Titanium-Doped α-Fe2O3 using Atomistic Simulation. E.A.Moore, H.M.Widatallah, F.J.Berry: Journal of Physics and Chemistry of Solids, 2002, 63[3], 519-23