Theoretical Prediction and High-Pressure Synthesis of New LISICON-Type Solid-State Electrolyte Li2.75[B0.625P0.125S0.25]O3.375

A new LISICON-type solid-state electrolyte in Li3BO3-Li3PO4-Li2SO4 ternary system, Li-2.75[B0.625P0.125S0.25]O-3.375, was theoreticallyinvestigated by DFT calculation and was predicted to have high bulkLi-ion conductivity of 2.8 x 10(-3) S/cm at roomtemperature. The high-pressure synthesized sample was found to adopta & beta;-Li3PO4-type structure without theoreticallypredicted B/P/S ordering and random distribution of these anions.The presence of oxygen deficiency and triangular coordinated B3+ was confirmed by B-11 NMR measurement. The experimentalconductivity was rather small, 7.54 x 10(-9) S/cmat room temperature, most probably because of the structural differencefrom the theoretically predicted B/P/S-ordered & gamma;-Li3PO4-type one.

Automated summary

A new LISICON-type solid-state electrolyte in Li3BO3-Li3PO4-Li2SO4 ternary system was theoretically investigated and predicted to have high Li-ion conductivity. The experimental results, however, showed a lower conductivity, possibly due to structural differences.