Materials Data on ZnCuO2 by Materials Project

Abstract

CuZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent CuO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.19 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent CuO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.18 Å. In the fourth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (2.08 Å) Cu–O bond length. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four ZnO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four ZnO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There is one shorter (1.97 Å) and three longer (2.00 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There is one shorter (1.97 Å) and three longer (2.00 Å) Zn–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Zn2+ atom to form distorted OZnCu3 tetrahedra that share corners with two equivalent OZnCu3 tetrahedra, corners with four OZn3Cu2 trigonal bipyramids, and an edgeedge with one OZn3Cu2 trigonal bipyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cu2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cu2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to three Cu2+ and one Zn2+ atom to form distorted OZnCu3 tetrahedra that share corners with two equivalent OZnCu3 tetrahedra, corners with four OZn3Cu2 trigonal bipyramids, and an edgeedge with one OZn3Cu2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to two equivalent Cu2+ and three Zn2+ atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with four OZnCu3 tetrahedra, an edgeedge with one OZnCu3 tetrahedra, and edges with two equivalent OZn3Cu2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cu2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Cu2+ and three Zn2+ atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with four OZnCu3 tetrahedra, an edgeedge with one OZnCu3 tetrahedra, and edges with two equivalent OZn3Cu2 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cu2+ and three Zn2+ atoms.