Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation

Abstract The electrochemical thermodynamic and kinetic characteristics of rechargeable batteries are critically influenced by the ordering mobile ions in electrodes or solid electrolytes. However, because experimental difficulty capturing lighter migration ion coupled with theoretical limitation searching for ordered phases a constrained cell, predicting stable involving cell transformations at extremely dilute concentrations remains challenging. Here, group-subgroup transformation method based on lattice Wyckoff-position splitting is employed to predict ground states. We reproduce previously reported Li 0. 75 CoO 2 , 8333 0.8571 report new 0.875 state. Taking advantage reducing number configurations, we identify stablest 0.0625 C 6 phase Li-ion intercalated graphite. also resolve Li/La/vacancy 3 x La 2/3? TiO (0 < 0.167), which explains observed diffusion anisotropy. These findings provide important insight towards understanding battery chemistry.