Materials Data on V2Cu(PO7)2 by Materials Project

Abstract

V2Cu(PO7)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one V2Cu(PO7)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.35 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.23 Å. Cu is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Cu–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All P–O bond lengths are 1.55 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one V and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a single-bond geometry to one V atom. In the ninth O site, O is bonded in a single-bond geometry to one V atom.