A comparative study of Na3LiTi5O12 and Li4Ti5O12: Geometric and electronic structures obtained by density functional theory calculations

[Display omitted] •Na3LiTi5O12 has a similar electronic structure to that of Li4Ti5O12.•The structure of Na3LiTi5O12 is more distorted than Li4Ti5O12.•Both the similarity and the difference originate from the ionicity of alkali metals.•The qualitative results did not depend on the calculation methods.•Na3LiTi5O12 will be used as an anode for Na-ion batteries. To investigate the potential of the recently reported spinel-type Na3LiTi5O12 (NTO) phase as a battery anode, its geometric and electronic structures were clarified and compared with those of Li4Ti5O12 (LTO), which is a well-known oxide anode material for Li-ion batteries. The lattice constant of NTO was calculated to be larger than that of LTO, whereas the corresponding electronic structures were similar. This result implies that similarly to LTO, NTO is well suited for use as an anode material and is expected to be a good candidate for the anodes of Na-ion batteries.