Simulations put forward an increasing trend in diffusivity and conductivity with higher Si concentrations, in agreement with the trend observed from direct experimental impedance spectroscopy results. 13 However, quantitatively, AIMD simulations overestimate the tracer conductivities compared to experimental impedance values (64 mS m −1 vs. 2.4 mS cm −1 , Li 6.5 P 0.5 Si 0.5 S 5 Br).
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Understanding the role of aliovalent cation substitution on the li-ion diffusion mechanism in Li<sub>6+<i>x</i></sub>P<sub>1-<i>x</i></sub>Si<sub><i>x</i></sub>S<sub>5</sub>Br argyrodites.
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