Materials Data on Zn3Cu2(CO6)2 by Materials Project

Abstract

Cu2Zn3(CO6)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2Zn3(CO6)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.42 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.34 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent ZnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–71°. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Cu and one Zn atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Zn and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Cu, one Zn, and one C atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two Zn atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Cu and two Zn atoms. 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 1-coordinate geometry to one Cu, two Zn, and one C atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one Zn atom. In the eleventh O site, O is bonded in a single-bond geometry to one C atom. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two Zn atoms.