Materials Data on CoPH8C3N3O7 by Materials Project

Abstract

CoC2PH2O7CN3H6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four guanidinium molecules and one CoC2PH2O7 framework. In the CoC2PH2O7 framework, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PHO3 tetrahedra. There are a spread of Co–O bond distances ranging from 2.06–2.14 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are seven 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 distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C+2.67+ atom.