Materials Data on SrV2(P2O7)2 by Materials Project

Abstract

SrV2(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sr–O bond distances ranging from 2.50–2.82 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of V–O bond distances ranging from 1.98–2.14 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 SrO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–65°. 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 two equivalent SrO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom.