Materials Data on CoH22N7(ClO2)4 by Materials Project

Abstract

(CoN3H6O4Cl)2(NH4)2(N3H12Cl)2(ClO4)2Cl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ammonium molecules, two hydrochloric acid molecules, two ClO4 clusters, two CoN3H6O4Cl clusters, and two N3H12Cl clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each CoN3H6O4Cl cluster, Co3+ is bonded to three N+0.71- and one O2- atom to form CoN3O tetrahedra that share a cornercorner with one ClO4 tetrahedra. There is one shorter (1.85 Å) and two longer (1.94 Å) Co–N bond length. The Co–O bond length is 2.03 Å. There are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a distorted trigonal planar geometry to one Co3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a linear geometry to one Co3+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one CoN3O tetrahedra. In each N3H12Cl cluster, there are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 2.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 1.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. Cl1- is bonded in a 3-coordinate geometry to three H1+ atoms.