Materials Data on CoNiH12C4(N2O3)2 by Materials Project

Abstract

NiCoC4H4(N2O)2(H2O)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nickel molecules, sixteen water molecules, and four CoC4H4(N2O)2 clusters. In each CoC4H4(N2O)2 cluster, Co2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.11 Å) Co–N bond lengths. Both Co–O bond lengths are 2.15 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Co2+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Co2+ and one C2+ atom. There are two 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 O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.