The effect of octahedral Mn vacancies upon Li and proton intercalation in the spinel structure was investigated by using atomistic simulation techniques. Preferred insertion sites and migration pathways for Li ions in the interstitial spaces of the lattice were calculated. The results indicated an energetic preference for both Li ions and protons to cluster around the octahedral defects in order to compensate the local charge.

Computer Modelling of Lithium and Proton Intercalation in Spinel Lithium Manganates - Effect of Octahedral Vacancies. B.Ammundsen, M.S.Islam, D.J.Jones, J.Roziere: Molecular Crystals and Liquid Crystals, 1999, 311, 517-22