Fig. 1: Isolated anions in argyrodites and the resulting frustration.
From: New fast ion conductors discovered through the structural characteristic involving isolated anions
a Crystal structure of Li6PS5Cl. b Li+ diffusion pathways in Li6PS5Cl calculated through AIMD simulation, the areas within the blue surfaces are positions with high probability density of Li+ ions. c The local environment of Siso (the inset in the orange box), Cliso (the inset in the green box) and Sbond (the inset in the blue box) and the partial electronic density of states (PDOS) of Siso, Cliso and Sbond in Li6PS5Cl. d A schematic diagram of energy landscape for Li+ migration in normal structure and structure with frustration.
