Materials Data on ZnCuCO5 by Materials Project

Abstract

CuZnCO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent ZnO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cu–O bond distances ranging from 1.82–2.54 Å. Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Zn–O bond distances ranging from 2.04–2.37 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Cu and one C atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Cu, one Zn, and one C atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one C atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Cu and two equivalent Zn atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two equivalent Zn atoms.