Prediction of Novel Trigonal Chloride Superionic Conductors as Promising Solid Electrolytes for All-Solid-State Lithium Batteries.

ABSTRACT: Recently emerging lithium ternary chlorides have attracted increasing attention for solid-state electrolytes (SSEs) due to their favorable combination between ionic conductivity and electrochemical stability. However, a noticeable discrepancy in Li-ion conductivity persists between chloride SSEs and organic liquid electrolytes, underscoring the need for designing novel chloride SSEs with enhanced Li-ion conductivity. Herein, an intriguing trigonal structure (i.e., Li₃SmCl₆ with space group P3₁12) is identified using the global structure searching method in conjunction with first-principles calculations, and its potential for SSEs is systematically evaluated. Importantly, the structure of Li₃SmCl₆ exhibits a high ionic conductivity of 1

SUBMITTER: Wang Y 

PROVIDER: S-EPMC11425969 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature