Materials Data on CuN6 by Materials Project

Abstract

CuN6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six N+0.33- atoms to form distorted edge-sharing CuN6 octahedra. There are a spread of Cu–N bond distances ranging from 2.01–2.75 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 (1.23 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cu2+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.