Preparation, crystal structure, and properties of barium pernitride, BaN(2).

Stoichiometric barium pernitride, BaN(2), was prepared from the elements under N(2) pressure of 5600 bar in an autoclave at 920 K. The compound is isotypic to ThC(2) (space group C2/c, Z = 4) according to powder X-ray (neutron) diffraction data with a = 7.1712(1), b = 4.3946(1), c = 7.2362(1) A, and beta = 104.864(1) degrees (a = 7.1745(1), b = 4.3963(1), c = 7.2393(1) A, beta = 104.876(1) degrees ). The N-N distance of 1.221(4) A (based on the neutron diffraction data) is indicative of a double bond in the N(2)(2-) dumbbells. BaN(2) is metallic according to magnetic susceptibility measurements and TB-LMTO band structure calculations.