Mechanism of Contrasting Ionic Conductivities in Li₂ZrCl₆ via I and Br Substitution.

ABSTRACT: Understanding the complex structural and chemical factors that influence ionic conduction mechanisms is paramount for developing advanced inorganic superionic conductors in all-solid-state batteries, particularly halide solid electrolytes with excellent electrochemical oxidative stability and mechanical sinterability. Herein, contrasting ionic conduction behaviors in I^- and Br^- substituted Li₂ZrCl₆ are revealed by combining experimental structural analyses and theoretical calculations. The inter-slab distance along the c-axis, which varies with the anion substitution and M2-M3 site disorder, is a key factor for opening the ab-plane conduction and facilitating the overall Li⁺ conduction. Increased M3 site occupancy generally leads to co

SUBMITTER: Choi Y 

PROVIDER: S-EPMC12530019 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature