Materials Data on Co2P3H11N2O9 by Materials Project

Abstract

Co2P3(HO3)3(NH4)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of eight ammonium molecules and two Co2P3(HO3)3 sheets oriented in the (0, 0, 1) direction. In each Co2P3(HO3)3 sheet, there are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PHO3 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.20 Å. In the second Co1+ site, Co1+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PHO3 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.64+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.64+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. The P–H bond length is 1.41 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one H+0.64+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.55 Å. There are three inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom.