Materials Data on ZnCu2PO8 by Materials Project

Abstract

Cu2ZnPO8 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 in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.90 Å. In the second Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.05 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 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 Cu and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Zn atom. In the sixth O site, O is bonded in a water-like geometry to two Cu atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom.