Materials Data on Cu2O3 by Materials Project

Abstract

Cu2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, a cornercorner with one OCu3O tetrahedra, edges with three equivalent CuO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Cu–O bond distances ranging from 1.93–2.11 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, corners with two equivalent OCu3O tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Cu–O bond distances ranging from 1.87–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and one O2- atom to form distorted OCu3O tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent OCu3O tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, corners with ten OCu4 trigonal pyramids, and an edgeedge with one OCu4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 70–75°. The O–O bond length is 1.40 Å. In the second O2- site, O2- is bonded to four Cu3+ atoms to form distorted OCu4 trigonal pyramids that share corners with four equivalent OCu3O tetrahedra, corners with six OCu4 trigonal pyramids, an edgeedge with one OCu3O tetrahedra, and edges with three OCu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cu3+ atoms to form OCu4 trigonal pyramids that share corners with six equivalent OCu3O tetrahedra, corners with six OCu4 trigonal pyramids, and edges with three OCu4 trigonal pyramids.