Materials Data on ZnCu2PO9 by Materials Project

Abstract

Cu2ZnPO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with three equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.24 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with three equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.12 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent PO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one O atom. In the fifth O site, O is bonded in a water-like geometry to two Cu atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Cu and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Zn atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms.