Candidate structures for inorganic lithium solid-state electrolytes identified by high-throughput bond-valence calculations

Looking for fast lithium ion conductors as solid state electrolytes is of great significance to achieve better safety for next generation lithium batteries. As an important prerequisite for developing all-solid-state lithium secondary batteries, the materials with high lithium ionic conductivity and inhibited electronic conductivity must be found. By implementing the bond-valence code and the automation simulation flow, we perform the high-throughput bond-valence calculations to screen fast lithium ion conductors from more than 1000 lithium-contained compounds in ICSD database. The candidate structures are identified and their kinetic properties as well as electronic structures are analyzed through bond-valence method and density functional theory calculations, respectively. The promising structures are selected to be further optimized in the future.

Graphical abstractWe perform the high-throughput bond-valence calculations to screen fast lithium ion conductors from more than 1000 lithium-contained compounds in inorganic crystal structure database. The candidate structures are identified and their kinetic properties as well as electronic structures are analyzed.Figure optionsDownload full-size imageDownload as PowerPoint slide