For further clarity of the Na + ion hopping mechanism, the coordination number of the Na + ion is analyzed. The first peak at 3 Å in Figure (a) indicates that if one S3 site is occupied, the nearest S3 site has to remain vacant (the nearest S3-S3 distance is 2.25 Å). The above scenario can be explained using a schematic diagram, as shown in The most likely distribution of Na + ions invokes the occupation of two sites of a ring, leaving one site vacant to avoid strong Na-Na repulsion, as there are six Na sites and four Na + ions per layer per unit cell. Thus, the Na + ions can show a circular motion inside the ring, or they can move out from the ring. When one Na + ion moves out from a ring, another Na + ion should enter from a neighboring ring to maintain local charge The self-van Hove correlation function, Gs(r, t ), as a function of radial distance (r) and time (t ) for Na 2 LiFeTeO 6 at 600 K from NVE-MD simulations, shown on a logarithmic scale for better visualization. Several high-intensity regions (marked as 1st, 2nd, and 3rd) indicate the Na + ion occupancy while hopping from one site to another site occurs. Time-scales of just before grow the 2nd and 3rd peaks are also mentioned. (b) A log-log plot of MSD for identifying the ion trapping in a ring. A dotted red line is added to distinguish the caging and diffusive regions.