Our calculations predict a lattice parameter for Li 3 OCl of 3.82 Å, which slightly underestimates the experimental value of 3.91 Å but is in good agreement with previous DFT calculations . Our calculated value for the band gap of Li 3 OCl of 6.6 eV compares well to previously calculated values of 6.4 eV ; To the best of our knowledge the band gap of Li 3 OCl has not yet been measured experimentally.