Synthesis,Crystal Structure,and Physical Properties of (Ca3N)Tl

Single crystals of (Ca₃N)Tl (Pm 3 m, No. 221, a = 4.9851(3) Å; Z = 1) with a metallic luster and black single phase powders of the ternary nitride were obtained from reactions of the respective metals with nitrogen at maximum temperatures of 950 °C. (Ca₃N)Tl crystallizes in an antiperovskite‐type arrangement. The magnetic susceptibility is nearly temperature independent (+170(10) · 10^–6 emu/mol). Metallic behavior is supported by band structure calculations on the LDA LMTO‐ASA level of theory. Chemical bonding is analyzed and the results are compared with the isotypic nitrides (Ca₃N)Pb and (Ca₃N)Bi.