Materials Data on CdN6 by Materials Project

Abstract

CdN6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to six N+0.33- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cd–N bond distances ranging from 2.36–2.40 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth 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 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cd2+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom.