Materials Data on Co(N4Cl)2 by Materials Project

Abstract

CoN3ClN5Cl crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N5Cl clusters and two CoN3Cl ribbons oriented in the (0, 1, 0) direction. In each N5Cl cluster, there are five inequivalent N sites. In the first N site, N is bonded in a water-like geometry to one N and one Cl1- atom. The N–N bond length is 1.25 Å. The N–Cl bond length is 1.74 Å. In the second N site, N is bonded in a water-like geometry to two N atoms. There is one shorter (1.25 Å) and one longer (1.39 Å) N–N bond length. In the third N site, N is bonded in a linear geometry to two N atoms. The N–N bond length is 1.14 Å. In the fourth N site, N is bonded in a single-bond geometry to one N atom. In the fifth N site, N is bonded in a water-like geometry to two N atoms. Cl1- is bonded in a single-bond geometry to one N atom. In each CoN3Cl ribbon, Co2+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of Co–N bond distances ranging from 1.58–1.71 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 2.47 Å. In the second N site, N is bonded in a distorted bent 150 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.58 Å. In the third N site, N is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two N atoms.