Materials Data on CoP2H15N5O8 by Materials Project

Abstract

CoP2H12(NO2)4NHH2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, four hydrogen molecules, and four CoP2H12(NO2)4 clusters. In each CoP2H12(NO2)4 cluster, Co2+ is bonded to four N+2.20- and one O2- atom to form CoN4O square pyramids that share a cornercorner with one PO4 tetrahedra. There are a spread of Co–N bond distances ranging from 1.96–2.01 Å. The Co–O bond length is 1.86 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoN4O square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are four inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+2.20- site, N+2.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the third N+2.20- site, N+2.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fourth N+2.20- site, N+2.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.49 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom.