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First-principles simulations of Li boracites Li4B7O12Cl and Li5B7O12.5Cl

Yan Li and N.A.W. Holzwarth
Physical Review Materials 6 , 025401 (2022)   Local copy: PDF

Lithium boracite crystals have been identified as promising ion conductors for possible use in all-solid-state batteries. With the help of first-principles modeling techniques, we are able to show that these materials have structures with natural interstitial sites which play important roles in Li ion migration processes.