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All sourcesNASA NTRSDOE OSTI
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 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↗