Materials Data on V3Cu2Ni(PO4)6 by Materials Project

Abstract

V3NiCu2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.85 Å) and three longer (1.94 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) V–O bond length. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.01 Å) V–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.17 Å) and three longer (2.27 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.31 Å) Cu–O bond lengths. 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 NiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom.