Materials Data on V2Cu(PO5)2 by Materials Project

Abstract

V2Cu(PO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.02–2.31 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 corners with two equivalent VO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom.