Simulation trajectories from ab-initio molecular dynamics of 4x4x4 super cell of Li3OCl with 4 Li concentrations

Lithium-rich oxychloride antiperovskites are promising solid electrolytes
for enabling next-generation batteries. Here, we report a comprehensive
study varying Li+ concentrations in Li3OCl using ab-initio molecular
dynamics simulations. The simulations accurately capture the complex
interactions between Li+ vacancies (V'Li), the dominant mobile
species in Li3OCl. The V'Li polarize and distort the host
lattice, inducing additional non-vacancy mediated diffusion mechanisms and
correlated diffusion events that reduce the activation energy barrier at
concentrations as low as 1.5% V'Li. Our analyses of discretized
diffusion events Li in both space and time illustrate the critical
interplay between correlated dynamics, polarization, and local distortion
in promoting ionic conductivity in Li3OCl.