DFT-based ab initio study of electronic band structure and elastic properties of Li2B3O4F3 and Li2B6O9F2 crystals

► Electronic structures of new Li-ion conductors Li2B3O4F3 and Li2B6O9F2 are studied. ► DFT-band structures, Mulliken populations, and elastic properties. ► Li2B6O9F2 is characterized by a larger valence band dispersion E(k) than Li2B3O4F3.