First-Principles DFT Study on Inverse Ruddlesden–Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li⁺-Ion Batteries

Li-rich inverse perovskites have recently attracted great interest as solid electrolytes for all-solid-state batteries. Although so far, there are only relatively few candidate solid electrolytes that were reported with an inverse perovskite structure, this is despite the large variety of crystal systems and structure derivatives that can exist in such materials. In this work, we studied by density functional theory calculations the material...