To illustrate the local octahedral ordering, a crystal structural illustration of Na 2 LiFeTeO 6 is furnished in figure 1. As shown, the Na + ions are interspersed between metal slabs consisting of Li, Fe, and Te in an octahedral coordination environment with oxygen atoms. Despite the immense potential envisioned in the experimental study, details theoretical explorations of honeycomb layered materials, such as surrounding of the various mesoscopic mechanisms engendering their remarkable electrochemical performance still remain unexplored. Specifically, local octahedral inter-layer influencing on ionic conductivity are unclear, as the inter-layer distance is determined by existing elements in the framework octahedral layer and by mobile ions within the framework inter-layer.