DOI: 10.17188/1304116
title: Materials Data on V2P2O7 by Materials Project

description: V2P2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.10–2.34 Å. In the second V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.17–2.45 Å. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.66 Å. In the fourth V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.14–2.42 Å. There are four 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 VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two 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 distorted tetrahedral geometry to three V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom.