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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al2CoO4 by Materials Project

CoAl2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Co–O bond lengths are 1.98 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.93 Å. O2- is bonded to one Co2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2CoO4 by Materials Project

CoAl2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.97 Å) and three longer (1.98 Å) Co–O bond length. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.18 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (1.98 Å) and one longer (2.02 Å) Co–O bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.95 Å) and three longer (1.97 Å) Co–O bond length. In the sixth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is three shorter (1.99 Å) and one longer (2.00 Å) Co–O bond length. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is one shorter (1.81 Å) and three longer (1.83 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 two equivalent AlO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.05 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Al3+ atoms. In the second O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form distorted corner-sharing OAl3Co tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the sixth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the seventh O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the eighth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the ninth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the thirteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the fourteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the eighteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the nineteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form distorted corner-sharing OAl3Co trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCoO3 by Materials Project

CoAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.85 Å) Co–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 CoO6 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 Co3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Co3+ and four equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCoO3 by Materials Project

CoAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.82 Å) and two longer (1.94 Å) Co–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CoO5 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 Co3+ atoms. In the second O2- site, O2- is bonded to one Co3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Co tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4(CoO4)3 by Materials Project

Al4(CoO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Co–O bond distances ranging from 1.81–1.86 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–2.04 Å. In the fourth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Co–O bond distances ranging from 1.68–1.88 Å. In the fifth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.83–1.98 Å. In the sixth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co4+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Co4+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Co4+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded to one Co4+ and three Al3+ atoms to form distorted corner-sharing OAl3Co tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded to one Co4+ and three Al3+ atoms to form distorted corner-sharing OAl3Co trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded to one Co4+ and three Al3+ atoms to form distorted corner-sharing OAl3Co trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded to two Co4+ and two Al3+ atoms to form distorted corner-sharing OAl2Co2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCoO3 by Materials Project

CoAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra and corners with six equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Co–O bond distances ranging from 1.84–2.04 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CoO5 trigonal bipyramids and edges with three equivalent AlO6 octahedra. There is three shorter (1.94 Å) and three longer (2.05 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.97–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Co3+ and one Al3+ atom to form a mixture of edge and corner-sharing OAlCo3 tetrahedra. In the third O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co tetrahedra. In the fourth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CoO2)2 by Materials Project

Co2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. Al3+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CoO2)2 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↗