Materials Data on AlCuO3 by Materials Project

CuAlO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with nine equivalent AlO6 octahedra, edges with three equivalent CuO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.99 Å) and three longer (2.06 Å) Cu–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with nine equivalent CuO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is three shorter (1.88 Å) and three longer (1.97 Å) Al–O bond length. O2- is bonded to two equivalent Cu3+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl2Cu2 trigonal pyramids.