Materials Data on BaN6 by Materials Project

Abstract

Ba(N3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.07 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded to three equivalent Ba2+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NBa3N tetrahedra. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.