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DOE OSTI2020

Materials Data on Al2CuO4 by Materials Project

CuAl2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cu–O bond lengths are 1.97 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.93 Å. O2- is bonded to one Cu2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Cu2O7 by Materials Project

Cu2Al4O7 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four copper molecules and one CuAl4O7 framework. In the CuAl4O7 framework, Cu1+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with twelve equivalent AlO4 tetrahedra. All Cu–O bond lengths are 2.20 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with six equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.76 Å) and one longer (1.91 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCuO2 by Materials Project

CuAlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. Al3+ is bonded to six equivalent O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.93 Å. O2- is bonded to one Cu1+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2CuO4 by Materials Project

CuAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (1.98 Å) and two longer (2.27 Å) Cu–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent CuO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.81 Å) and two longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent CuO6 octahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cu2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
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 Al5(CuO4)3 by Materials Project

Al5(CuO4)3 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Cu–O bond distances ranging from 1.86–1.98 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.11 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CuO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.80–1.84 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted corner-sharing OAl3Cu tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two Cu3+ and two equivalent Al3+ atoms to form distorted OAl2Cu2 trigonal pyramids that share a cornercorner with one OAl3Cu tetrahedra, corners with four OAl2Cu2 trigonal pyramids, an edgeedge with one OAl3Cu tetrahedra, and edges with two equivalent OAl2Cu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted OAl3Cu tetrahedra that share corners with five OAl3Cu trigonal pyramids and edges with three OAl2Cu2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form distorted OAl2Cu2 trigonal pyramids that share a cornercorner with one OAl3Cu tetrahedra, corners with five OAl2Cu2 trigonal pyramids, an edgeedge with one OAl3Cu tetrahedra, and edges with two OAl2Cu2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu3+ and two equivalent Al3+ atoms. In the tenth O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted OAl3Cu trigonal pyramids that share corners with two equivalent OAl3Cu tetrahedra, corners with six OAl2Cu2 trigonal pyramids, and an edgeedge with one OAl3Cu trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted corner-sharing OAl3Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu3+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu3+ and three 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 Al2(CuO2)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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↗