Ring Mechanism of Fast Na+Ion Transport in Na2LiFeTeO6: Insight from MolecularDynamics Simulation

Honeycomb layered oxides have attracted recent attention because of their rich crystal chemistry. However, the atomistic mechanisms of cationic transport in these structures remain vastly unexplored. Herein, we perform an extensive, systematic molecular dynamics study on Na2LiFeTeO6 using combined force-field and first-principles-based molecular dynamics simulations. We use are fined set of inter-atomic potential parameters of a previously reported potential model that represents various structural and transport properties of this recently reported promising material for all-solid-state battery applications. The present simulation study elucidates the roles of octahedral ordering and entropic contributions in Na+-ion distribution in the ab-plane. Our theoretical simulation also develops a ring-like atomistic diffusion mechanism and relevant atomistic energy barriers that help to understand the origin of fast ion conduction in honeycomb layered oxides.