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

Moore, Elaine A.; Widatallah, Hisham M. and Berry, Frank J. (2002). Prediction of defect structure in lithiated tin- and titanium-doped alpha-Fe2O3 using atomistic simulation. Journal of Physics and Chemistry of Solids, 63(3) pp. 519–523.

DOI: https://doi.org/10.1016/S0022-3697(01)00190-1

Abstract

The defect structure of lithiated tin- and titanium-doped alpha-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 adjacent M4+ ions was particularly favourable. The calculated lattice parameters decrease on lithiation as has been observed experimentally.

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