Materials Data on Al(CuO2)2 by Materials Project

Al(CuO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six CuO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.05 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Al–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cu+2.50+ and one Al3+ atom.