Unveiling the structure and ion dynamics of amorphous Na3−xOHxCl antiperovskite electrolytes by first-principles molecular dynamics

Amorphous antiperovskites show potential as solid-state electrolytes due to their versatile properties. Using first-principles molecular dynamics, we reveal the Na 3− x OH x Cl system's structural complexities, Na ion dynamics, H atom role, and ionic conductivity mechanisms.