| 要約: | Abstract One key research point of solid‐state electrolytes (SSEs) is ionic conductivity. To date, their ionic conductivity is relatively low to meet the requirements of practical applications; thus, more investigations on the migration mechanisms are needed. Here, we constructed scandium‐based halide SSEs (Li3‐xSc1‐x(Zr/Hf)xCl6, x = 0 ~ 0.5). The highest ionic conductivities (1.61 and 1.33 mS/cm) and the lowest activation energies (0.326 and 0.323 eV) are shown in Li2.6Sc0.6Zr0.4Cl6 (LSZC~0.4) and Li2.6Sc0.6Hf0.4Cl6 (LSHC~0.4), respectively. Their electrochemical windows in the cells of Li/Li7P3S11/LSZC~0.4/LSZC~0.4‐C and Li/Li7P3S11/LSHC~0.4/LSHC~0.4‐C are 1.3 ~ 4.2 V and 1.6 ~ 4.1 V versus Li+/Li, respectively. The crystal structures and the Li+ chemical environments were investigated by X‐ray diffraction and 7Li solid‐state magic angle spinning nuclear magnetic resonance, indicating weaker bond strengths of LiCl to facilitate the transportation of Li+. The potential reason explaining the increased ionic conductivity was determined based on the bond valence site energy theory.
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