Metallicity and chemical bonding in anti-anatase Mo₂N

Here we present a detailed analysis of the structure, bonding character, and electronic structure of anti-anatase β-Mo₂N using density functional theory calculations. We analyze the crystal orbital Hamilton populations, phonon band structure, and electronic structure calculations to explain its low energy transport behavior. We further examine the electronic structures of (anti-)rutile and (anti-)anatase M_3-X (X = N,O; n = 1,2) M = Ti and Mo nitrides and oxides to show that the atomic structure of anti-anatase leads to metallic behavior independent of the metal and ligand chemistry. Finally, we assess whether these anti-anatase compounds are viable electrides using electron density maps and electron localization functions. Our work shows anti-structures of known binary compounds can expand the phase space of available metallic ceramics beyond layered, hexagonal carbides and nitrides, e.g., MA (MAX) where n = 1-4.