Materials Data on CoH24C6Br2(N2O3)2 by Materials Project

Abstract

CoC6H20(NO)4(H2O)2(Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, eight water molecules, and four CoC6H20(NO)4 clusters. In each CoC6H20(NO)4 cluster, Co2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Co–N bond lengths are 2.03 Å. There are two shorter (2.14 Å) and two longer (2.20 Å) Co–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a linear geometry to one Co2+ and one C atom. The N–C bond length is 1.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms.