Materials Data on CoC4(NCl2)2 by Materials Project

Abstract

CoCl4(C2N)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2N clusters and four CoCl4 clusters. In each C2N cluster, there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one C2+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.30 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one N3- atom. The C–N bond length is 1.30 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In each CoCl4 cluster, Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Co–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.