Paper on Cation Site Disorder of Li3MCl6 Superionic Conductors with Zeier group
Mechanochemical synthesis for tuning site disorder in Advanced Energy Materials
Lithium‐conducting, rare‐earth halides, Li3MX6 (M = Y, Er; X = Cl, Br), have garnered significantly rising interest recently, as they have been reported to have oxidative stability and high ionic conductivities. Exact design strategies to further improve the ionic transport properties have not been established yet. Here, the influence of the employed synthesis method of mechanochemical milling, compared to subsequent crystallization routines as well as classic solid‐state syntheses on the structure and resulting transport behavior of Li3ErCl6 and Li3YCl6 are explored via a combination of X‐ray diffraction, pair distribution function analysis, density functional theory, and impedance spectroscopy.