Chemical Bond Covalency in Superionic Halide Solid-State Electrolytes.

ABSTRACT: Halide solid-state electrolytes (SSEs) are promising superionic conductors with high oxidative stability and ionic conductivity, making them attractive for all-solid-state lithium-ion batteries. However, most studies have focused on ion-stacking structures, overlooking the role of bond characteristics in ionic transport. Here, we investigate bond dynamics and the superionic transition (SIT) in bromide electrolyte, Li₃InBr₆, using synchrotron X-ray techniques and ab initio molecular dynamics (AIMD) simulations. We demonstrate that the SIT in halide SSEs is driven by a thermally induced transition in bonding character (ionic to covalent) rather than a change in crystal phase. AIMD simulations further reveal enhanced Li⁺ diffusion and collective anion motion at elevated

SUBMITTER: Fu J 

PROVIDER: S-EPMC12322641 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature