The solid-state Li-ion conductor Li${}_7$TaO${}_6$: A combined computational and experimental study

Leonid Kahle, Xi Cheng, Tobias Binninger +8

We study the oxo-hexametallate Li${}_7$TaO${}_6$ with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of $\sim$0.29 eV a…