Formulation of Li-metal-halide (LMX) solid state electrolytes through extensive first principles modelling

Lithium-metal-halides (LMX) are getting more and more attractive as a potential class of solid-state electrolytes (SSE) to enable high-performance all solid-state batteries (ASSBs), owing to their high oxidation potentials, good ductility, and reasonable resilience to humidity. However, reported LMX materials use high-cost metals with limited resources. Here in this work, we have carried out extensive first principles modelling to identify potential compounds by screening a wide range of LMX systems involving green and low-cost metals with large resources. This leads to the identification of several highly attractive candidates based on LiMX3, Li2MX4, Li3MX6 and Li6MX8, which are suitable to enable solid batteries using high-voltage cathodes to enhance high energy density.