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- W4366458045 abstract "A potential superionic material LiY(SO$_4$)$_2$ 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 SO$_4^{2-}$ 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." @default.
- W4366458045 created "2023-04-22" @default.
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- W4366458045 date "2023-04-18" @default.
- W4366458045 modified "2023-09-24" @default.
- W4366458045 title "LiY(SO$_4$)$_2$: A Superionic Material Synthesized by Superionic State Hidden in no-Superionic Literature" @default.
- W4366458045 doi "https://doi.org/10.48550/arxiv.2304.08728" @default.
- W4366458045 hasPublicationYear "2023" @default.
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