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Using a materials genome approach on the basis of the density functionaltheory, we have formulated a new class of inorganic electrolytes for fastdiffusion of Li+ ions, through fine-tuning of lattice chemistry ofanti-perovskite structures. Systematic modelling has been carried out toelaborate the structural stability and ion transportation characteristics inLi3AX based cubic anti-perovskite, through alloying on the chalcogen latticesite (A) and alternative occupancy of the halogen site (X). In addition toidentifying effective ways for reduction of diffusion barriers for Li+ ions inanti-perovskite phases via suitable designation of lattice occupancy, thecurrent theoretical study leads to discovery and synthesis of a new phase witha double-anti-perovskite structure, Li6OSI2 (or Li3O0.5S0.5I). Such a newcompound is of fairly low activation barrier for Li+ diffusion, together with awide energy band gap to hinder conduction of electrons.

From anti-perovskite to double anti-perovskite: lattice chemistry basis  for super-fast transportation of Li+ ions in cubic solid lithium  halogen-chalcogenides