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Preparation, Crystal Structure, and Properties of Barium Pernitride, BaN 2
Grigori V. Vajenine ,
Gudrun Auffermann ,
Yurii Prots ,
Walter Schnelle ,
Reinhard K. Kremer ,
Arndt Simon ,
Rüdiger Kniep
September 2001
September 2001
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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.