Materials Data on V2P2O9 by Materials Project
(VO)2P2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–O bond distances ranging from 1.68–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.