Structural Analysis of Lithium Ion Transport Environment in Sulfide-Based Crystallized Glass Solid Electrolyte Using Synchrotron X-Ray Diffraction
摘要
Reverse Monte Carlo simulations, complemented by deep learning potentials that reproduce X-ray, neutron, and electron diffraction along with pair distribution function analyses, revealed three types of Li ions in Li3PS4 glass. Notably, the more mobile Li ions exhibit a characteristic correlation at relatively long distances of 4.0–5.0 Å. Our findings demonstrate order within the disorder of the Li ion distribution in the glass through a topological analysis of their valences.