Potential existence of postperovskite nitrofluorides: In silico LaZrN2F

► The densification of silicates perovskite type structure (edge sharing octahedra) in Earth lower mantle gives the denser postperovskite PPV structure characterized by corner as well as edge sharing octahedra. ► The extension from geophysics to materials science has led to identify experimentally and theoretically many ppv oxides, nitrides, fluorides. ► Based on the ionic versus covalent bonding in nitrofluorides and on ppv structure of oxides, we propose potential existence of ppv nitrofluorides from energetics obtained with the accurate DFT framework. ► HP synthetic routes are proposed.