Materials Data on Cr(CuO3)2 by Materials Project

Cr(CuO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Cr–O bond distances ranging from 1.61–1.78 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CrO4 tetrahedra and edges with four CuO6 octahedra. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CrO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent CrO4 tetrahedra, and edges with two CuO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cu–O bond distances ranging from 1.82–2.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two Cu3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Cu3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.