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DOE OSTI2020

Materials Data on Al3CrO6 by Materials Project

CrAl3O6 is Ilmenite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven AlO6 octahedra, edges with three AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are three 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 CrO6 octahedra, corners with eight AlO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent AlO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven AlO6 octahedra, an edgeedge with one AlO6 octahedra, edges with two equivalent CrO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with five AlO6 octahedra, edges with three AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.89–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+ and three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with eight OAl4 trigonal pyramids and an edgeedge with one OAl3Cr trigonal pyramid. In the fourth O2- site, O2- is bonded to one Cr3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Cr3+ and three Al3+ atoms to form distorted OAl3Cr trigonal pyramids that share corners with six OAl4 trigonal pyramids and an edgeedge with one OAl3Cr trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cr3+ and three Al3+ atoms.

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Materials Data on Al2CrO5 by Materials Project

CrAl2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six AlO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 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 three equivalent CrO6 octahedra, corners with four AlO6 octahedra, an edgeedge with one AlO6 octahedra, edges with two equivalent CrO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with four AlO6 octahedra, an edgeedge with one AlO6 octahedra, edges with two equivalent CrO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr4+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to one Cr4+ and three Al3+ atoms to form OAl3Cr trigonal pyramids that share corners with four OAl2Cr2 trigonal pyramids and edges with four OAl3Cr trigonal pyramids. In the third O2- site, O2- is bonded to one Cr4+ and three Al3+ atoms to form OAl3Cr trigonal pyramids that share corners with four OAl2Cr2 trigonal pyramids and edges with four OAl3Cr trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr4+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2Cr2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Al3+ atoms to form distorted OAl2Cr2 trigonal pyramids that share corners with four OAl2Cr2 trigonal pyramids and edges with four OAl3Cr trigonal pyramids.

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Materials Data on AlCr2O4 by Materials Project

Cr2AlO4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six CrO6 octahedra. There are four shorter (2.10 Å) and two longer (2.15 Å) Cr–O bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.10 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.80 Å) and three longer (1.85 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr+2.50+ and one Al3+ atom.

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Materials Data on AlCrO3 by Materials Project

CrAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.84 Å) and two longer (2.04 Å) Cr–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CrO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to one Cr3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl3Cr tetrahedra.

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Materials Data on AlCrO3 by Materials Project

CrAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with eight equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share corners with eight equivalent CrO6 octahedra and corners with two equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–81°. There are a spread of Al–O bond distances ranging from 1.81–1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and two equivalent Al3+ atoms.

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Materials Data on AlCrO3 by Materials Project

CrAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (1.91 Å) Cr–O bond length. Al3+ is bonded to twelve O2- atoms to form distorted AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.71 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 Cr3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cr3+ and four equivalent Al3+ atoms.

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Materials Data on Al2Cr2O7 by Materials Project

Cr2Al2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cr–O bond lengths are 1.95 Å. Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.06 Å) and six longer (2.18 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Al3+ atoms to form OAl4 tetrahedra that share corners with sixteen OAl4 tetrahedra and edges with six equivalent OAl2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl2Cr2 tetrahedra.

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Materials Data on AlCr2O4 by Materials Project

Cr2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cr–O bond length. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Cr–O bond length. Al3+ is bonded in a rectangular see-saw-like 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 trigonal non-coplanar geometry to two Cr+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cr+2.50+ and one Al3+ atom.

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Materials Data on AlCrO3 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

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Materials Data on Al2CrO5 by Materials Project

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Materials Data on AlCr2O4 by Materials Project

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Materials Data on AlCr3O6 by Materials Project

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Materials Data on AlCr3O8 by Materials Project

Cr3AlO8 is trigonal omega-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with four equivalent CrO6 octahedra. There is four shorter (1.93 Å) and two longer (1.96 Å) Cr–O bond length. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share edges with six equivalent CrO6 octahedra. All Al–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr+4.33+ and one Al3+ atom.

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Materials Data on Al3CrO6 by Materials Project

CrAl3O6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with nine AlO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are three shorter (1.99 Å) and three longer (2.04 Å) Cr–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with six equivalent AlO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There is three shorter (1.86 Å) and three longer (2.03 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 nine AlO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is three shorter (1.89 Å) and three longer (2.00 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, corners with six equivalent CrO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is three shorter (1.90 Å) and three longer (1.97 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr3+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Cr trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cr3+ and three Al3+ atoms.

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Materials Data on AlCrO4 by Materials Project

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Materials Data on Al2Cr4O19 by Materials Project

Cr4Al2O19 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Cr4Al2O19 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Cr–O bond distances ranging from 1.59–1.71 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. 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 four equivalent CrO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.90 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Cr and one Al atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Al atom. In the fifth O site, O is bonded in a single-bond geometry to one Al atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Al atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Al atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cr atoms. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom.

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Materials Data on Al19CrO30 by Materials Project

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