Previous studies indicated that the charge transfer mechanism in layered LiNiO 2 are dominated by small polaron hopping mechanisms. The electron transport in similar materials can be further calculated using the small polaron migration model. From the projected density of states (PDOS) of the ternary Li-Ni-O phases calculated with HSE06 functional (Figure Overall, the layered Li 2 Ni 2 O 3 and Li 4 NiO 3 have comparable and/or better theoretical capacity and energy density to LiNiO 2 . The volume shrinkage behaviour could be improved by elemental substitution. Depending on the site preference of the extrinsic species on the host, foreign species with a large ionic radius (e.g. Mg 2+ , W 6+ ) could act as a pillaring ion which either sit on the Li/Ni layers to reduce the shrinking of the Li/Ni layers. The structural instability induced by the JT effect due to the formation of Ni 3+ during delithiation can also be alleviated by introducing impurities. 78