Crystal chemistry and electronic structure of the metallic ternary nitride, SrTiN2

摘要: The crystal chemistry and electronic structure of the layered nitride SrTiN2 have been studied by powder neutron diffraction (PND) density functional methods, respectively. PND investigations at room temperature, 80 K, 2 K show that tetragonal KCoO2 (space group P4/nmm (No. 129), a = 3.8823(1) A, c 7.7008(1) V 116.068(1) A3, Z 298 K) is retained across temperature range confirm structural model from previous room-temperature X-ray (PXD) studies. Furthermore, importantly, data demonstrate neither nitrogen nonstoichiometry nor substitution O2- for N3- within anion sublattice plausible mechanism hole generation. Density calculations strong covalent bonding occurs TiN2 layers Sr−N interactions are pivotal in determining band Fermi level. Calculations predict metallic paramagnetic behavior SrTiN2. These findings confirmed experimental measu...