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Description
Halide-based solid electrolytes have attracted attention for their room-temperature ionic conductivity, but their transport properties can depend strongly on thermal history. Compared with chloride, iodide has a larger ionic radius and higher polarizability. Its isovalent substitution perturbs the anion framework without changing the nominal Li content.
The current study deals with the response of mechanochemically prepared Li2ZrCl6-xIx (x = 0, 0.5, and 1) to mild annealing. The pristine Li2ZrCl6 provided a reference for comparing the structural and Li-ion transport responses of the substituted samples under matched thermal histories. Rietveld refinement and pair distribution function analysis were combined to characterize the structural response to annealing across different length scales. The structural analyses suggested changes in local correlations without a clearly resolved average structural transition. These structural observations were compared with Li-ion conductivities measured after annealing, keeping the measurement temperature constant. These findings provide a basis for relating local structural evolution to the thermal-history dependence of Li-ion transport in iodide-substituted Li2ZrCl6.