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

<p>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 <em>ab-initio</em> 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.</p>