A potential superionic material LiY(SO4)2 has been excavated from the published literatures because its synthesis method and experiment data implied it exists the superionic state. We use \textit{ab initio} calculation to analyzing the differences between solid state and superionic state. We found the diffusion of Li+ from the lattice site to the interstitial site will change the nearest neighbor numbers of O atom from 4 to 8. In order to reduce energy, the reorientation of SO42− must exist accompany with the diffusion of Li+ so the nearest neighbor number of O will keep about 5 in the superionic state. Our work not only presents an example for discovering materials from literatures based on prior knowledge but also reveals the micromechanism of cation-anion coupled dynamics for superionic state.
@article{arxiv.2304.08728,
title = {LiY(SO$_4$)$_2$: A Superionic Material Synthesized by Superionic State Hidden in no-Superionic Literature},
author = {Siyuan Wu and Ruijuan Xiao and Hong Li and Liquan Chen},
journal= {arXiv preprint arXiv:2304.08728},
year = {2023}
}