Citation: Yinghui Xia, Yixi Lin, Zhenming Xu. Cation potential guiding structural regulation of lithium halide superionic conductors[J]. Chinese Journal of Structural Chemistry, ;2025, 44(3): 100448. doi: 10.1016/j.cjsc.2024.100448 shu

Cation potential guiding structural regulation of lithium halide superionic conductors

Overall, the concept of ionic potential or cationic polarization factor is an effective tool to understand the structural regulations of Li3±mMnX6 halides by changing the cation concentrations and mixture rate of multivalent cations, and it also accelerates the exploration and design of lithium halide superionic conductors, which are very challenging to assess with quantum chemistry methods, such as density functional theory calculations. Besides, we expect that the descriptors of ionic potential and cationic polarization factor would be also helpful to the further modification of metrics of the tolerance factor for halide type perovskite materials by further considering the ionic charge number rather than just the ionic radius effect. However, it's worth noting that the ionic potential model is non-universal for all lithium compounds. For lithium halides, especially lithium chlorides, lithium halides can be regarded as the ideal ionic compounds, and the ionic potential model with only considering the classical electrostatic interactions is feasible. However, for other compounds with more covalent interactions, the ionic electrostatic potential model is likely to be questionable for describing the atom rearrangement and phase transition.
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