The band gaps of the predicted phases are found be to range between 1.8 eV to 2.2 eV using the HSE06 functional, which are a lot narrower than that of LiFePO 4 (3.8 eV -4.0 eV) . In comparison, the band gap of LiCoO 2 has been reported to range from 1.7 eV to 2.7 eV . Hence, the new oxysulphide phases have the potential for good electronic conductivity which is desirable as cathodes. The projected density of states of the predicted phases (Fig. ) suggest that their valence band maxima are mainly composed of Fe d states with some contributions from oxygen and sulphur p states. This confirms that the Fe 2+ /Fe 3+ is the main contributor to the redox capacity.