Amorphous solid-state electrolytes (SSEs) offer unique advantages for next-generation batteries, but their rational design is hindered by an unclear structure-property relationship. This study establishes universal design principles through atomistic simulations of 32 amorphous Li-M-X systems (M = B, Al, Si, P; X = F, Cl, Br, I, O, S, Se, N). We identify four structure types governed by a rule that saturated M-X groups with more negative charges preferentially form M-X-M chains, identify paddle-wheel and cooperative migration as two favorable transport mechanisms that are significantly enhanced in amorphous structures. We also pinpoint Oxides and fluorides as optimal for electrochemical and hydrolytic stability, and reveal bulk modulus as a simple predictor for Li+ mobility. These insights are integrated into a practical design diagram, providing a novel and valuable framework for advancing high-performance amorphous SSEs.
@article{arxiv.2510.23251,
title = {Design principles for amorphous solid-state electrolytes},
author = {Qifan Yang and Xiao Fu and Xuhe Gong and Jingchen Lian and Liqi Wang and Ruijuan Xiao and Yong-Sheng Hu and Hong Li},
journal= {arXiv preprint arXiv:2510.23251},
year = {2026}
}