First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba3n]3+ Chains

Inspired by the recent demonstration that subnitride Ba 3 N consisting of one-dimensional (1D) [Ba 3 N] 3+ chain is electride, we have studied on three subnitrides (LiBa 3 N, NaBa 3 N and Na 5 Ba 3 N) containing 1D [Ba 3 N] 3+ chains based on first-principles calculation. The electron localization function (ELF), band structure, density of states and partial charge density of all the subnitrides containing 1D [Ba 3 N] 3+ chains were detailly investigated. The analyses of the electron localization function (ELF) and the partial charge density have indicated that there exist excess electrons in three-dimensional (3D) interstitial space of Ba 3 N, LiBa 3 N, NaBa 3 N and Na 5 Ba 3 N. Interestingly, the excess electrons of Na 5 Ba 3 N playing mixed roles of metallic bonding and interstitial electrons. Band structure and density of states calculations suggest that all the subnitrides containing 1D [Ba 3 N] 3+ chains are metallic. Therefore, the subnitrides containing 1D [Ba 3 N] 3+ chains can be regarded as a new family of 3D electrides, where anion electrons reside in the 3D interstitial spaces and provide a conduction path