Harnessing Cation Disorder for Enhancing Ionic Conductivity in Lithium Inverse Spinel Halides.

ABSTRACT: Halides are promising solid-state electrolytes for all-solid-state lithium batteries due to their exceptional oxidation stability, high Li-ion conductivity, and mechanical deformability. However, their practicality is limited by the reliance on rare and expensive metals. This study investigates the Li₂MgCl₄ inverse spinel system as a cost-effective alternative. Molecular dynamics simulations reveal that lithium disordering at elevated temperatures significantly reduces the activation energy in Li₂MgCl₄. To stabilize this disorder at lower temperatures, we experimentally explored the Li _x Zr_1-x/2Mg _x/2Cl₄ system and found that Zr doping induces both Zr and Li disorder at the 16c site

SUBMITTER: Yang X 

PROVIDER: S-EPMC11915377 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature