Materials Data on CoSb(PO4)2 by Materials Project

Abstract

CoSb(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with four equivalent SbO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Co–O bond distances ranging from 1.99–2.26 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three equivalent CoO6 pentagonal pyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom.