Materials Data on Cu(N3Cl)2 by Materials Project

Abstract

Cu(N3Cl)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six N atoms. There are a spread of Cu–N bond distances ranging from 1.87–1.93 Å. There are five inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. There are three shorter (2.71 Å) and one longer (2.72 Å) N–Cl bond lengths. In the second N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.70 Å. In the third N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.70 Å. In the fourth N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.98 Å. In the fifth N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.98 Å. Cl1- is bonded in a 8-coordinate geometry to twelve N atoms.