Materials Data on CoH4C4(NCl2)2 by Materials Project

Abstract

Co(HCl)4(C2N)2 is Cotunnite structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ch3nc molecules and four Co(HCl)4 clusters. In each Co(HCl)4 cluster, Co2+ is bonded in a 5-coordinate geometry to one H1+ and four Cl1- atoms. The Co–H bond length is 1.48 Å. There are a spread of Co–Cl bond distances ranging from 2.20–2.48 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to one Co2+ and one Cl1- atom. The H–Cl bond length is 1.84 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Co2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Co2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Co2+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Co2+ and one H1+ atom.