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It is of great importance to develop inorganic solid electrolytes with highionic conductivity, thus enabling solid state Li-ion batteries to address thenotorious safety issue about the current technology due to use of highlyflammable liquid organic electrolytes. On the basis of systematic firstprinciples modelling, we have formulated new inorganic electrolytes withultra-low activation energies for long-distance diffusion of Li+ ions, throughalloying in the cubic Li6PA5X chalcogenides (chalcogen A; halogen X). We findthat the long-distance transportation of Li+ is dictated by inter-octahedraldiffusion, as the activation energy for Li+ to migrate over a Li6A octahedronis minimal. The inter-octahedral diffusion barrier for Li+ is largely dependenton the interaction with chalcogen anions in the compound. Radical reduction ofdiffusion barrier for Li+ ions can be realized through isovalent substitutionof S using elements of lower electronegativity, together with smaller halogenions on the X site.

Theoretical Design of Solid Electrolytes with Superb Ionic Conductivity: Alloying Effect on Li+ Transportation in Cubic Li6PA5X Chalcogenides