DOI: 10.17188/1674230
title: Materials Data on CoH13C2N4O9 by Materials Project

description: CoC2H11(NO2)4H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and four CoC2H11(NO2)4 clusters. In each CoC2H11(NO2)4 cluster, Co3+ is bonded in an octahedral geometry to three N+1.50- and three O2- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Co–N bond length. There are a spread of Co–O bond distances ranging from 1.92–1.95 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+1.50- site, N+1.50- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N+1.50- and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+1.50- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N+1.50- atom.