Materials Data on CoP2H10(NO4)2 by Materials Project

Abstract

CoP2N2H8O7H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one CoP2N2H8O7 sheet oriented in the (1, 0, 0) direction. In the CoP2N2H8O7 sheet, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three PN2O2 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.66 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 34–54°. Both P–N bond lengths are 1.67 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are eight 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 1.00 Å. 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.