title: Preparation, crystal structure, and properties of barium pernitride, BaN(2).
abstract: 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.
authors.affiliation: Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.
authors.forename: G V
authors.initials: GV
authors.lastname: Vajenine
authors.forename: G
authors.initials: G
authors.lastname: Auffermann
authors.forename: Y
authors.initials: Y
authors.lastname: Prots
authors.forename: W
authors.initials: W
authors.lastname: Schnelle
authors.forename: R K
authors.initials: RK
authors.lastname: Kremer
authors.forename: A
authors.initials: A
authors.lastname: Simon
authors.forename: R
authors.initials: R
authors.lastname: Kniep