DOI: 10.17188/1715308
title: Materials Data on CoP2H13C2NO9 by Materials Project

description: CoC2P2NH11O8H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one CoC2P2NH11O8 sheet oriented in the (1, 0, 0) direction. In the CoC2P2NH11O8 sheet, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PCO3 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.85 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.84 Å. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one NH2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one NH2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. N3- is bonded to two C2- and two H1+ atoms to form NH2C2 tetrahedra that share corners with two PCO3 tetrahedra. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.