Materials Data on ZnCu5P2O15 by Materials Project

Abstract

Cu5ZnP2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.50 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two PO4 tetrahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.11 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.31 Å. In the fifth Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 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 1.92–2.03 Å. There are two inequivalent P sites. In the first P site, 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 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Cu and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Cu atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cu and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cu and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cu and one P atom. In the eighth O site, O is bonded in a trigonal planar 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. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the eleventh O site, O is bonded in an L-shaped geometry to two Cu atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.