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DOE OSTI2020

Materials Data on AlO3 by Materials Project

AlO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AlO3 sheets oriented in the (0, 0, 1) direction. Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlO2 by Materials Project

AlO2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AlO2 sheets oriented in the (0, 0, 1) direction. Al is bonded to four O atoms to form corner-sharing AlO4 trigonal pyramids. There is three shorter (1.79 Å) and one longer (1.87 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms. In the second O site, O is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlO3 by Materials Project

AlO3 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one AlO3 sheet oriented in the (0, 0, 1) direction. Al is bonded to six equivalent O atoms to form distorted edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.89 Å. O is bonded in a water-like geometry to two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlO3 by Materials Project

AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two AlO3 sheets oriented in the (-1, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There is five shorter (1.88 Å) and one longer (1.89 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a water-like geometry to two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlO2 by Materials Project

AlO2 is zeta iron carbide structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Al is bonded to six O atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlO2 by Materials Project

AlO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to six O atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.82–2.14 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlO3 by Materials Project

AlO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AlO3 sheet oriented in the (1, 0, -1) direction. Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5O8 by Materials Project

Al5O8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. There is three shorter (1.87 Å) and three longer (1.96 Å) Al–O bond length. In the second Al site, Al is bonded to four equivalent O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Al–O bond lengths are 1.84 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three equivalent Al atoms. In the second O site, O is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlO3 by Materials Project

AlO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AlO3 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.90 Å. In the second Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.90 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlO3 by Materials Project

AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two AlO3 sheets oriented in the (0, 0, 1) direction. Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlO2 by Materials Project

AlO2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two AlO2 sheets oriented in the (0, 1, 0) direction. Al is bonded to six O atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Al atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al11O18 by Materials Project

(Al11O17)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Al11O17 framework. In the Al11O17 framework, there are six inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the second O site, O is bonded in a trigonal planar geometry to three Al atoms. In the third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 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 Al2O3 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↗