Materials Data on V2Co(PO5)2 by Materials Project

Abstract

V2Co(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent VO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of V–O bond distances ranging from 1.72–2.20 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.09 Å) and four longer (2.10 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V4+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom.