Materials Data on V3(PO4)2 by Materials Project

Abstract

V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO5 square pyramids, corners with six equivalent PO4 tetrahedra, and edges with two equivalent VO5 square pyramids. There are four shorter (2.21 Å) and two longer (2.22 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one VO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 2.11–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent VO5 square pyramids, and an edgeedge with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two V2+ and one P5+ atom.