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DOE OSTI2020

Materials Data on AlCuO3 by Materials Project

CuAlO3 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 in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Cu–O bond length. Al3+ is bonded to five O2- atoms to form corner-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlCuO3 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlCuO3 by Materials Project

CuAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There is three shorter (1.82 Å) and two longer (1.95 Å) Cu–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CuO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to one Cu3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Cu tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗