Materials Data on AlCuO3 by Materials Project

Abstract

CuAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.84 Å) and four longer (1.85 Å) Cu–O bond length. Al3+ is bonded to twelve O2- atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are eight shorter (2.61 Å) and four longer (2.62 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cu3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cu3+ and four equivalent Al3+ atoms.