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DOE OSTI2020

Materials Data on AlVO4 by Materials Project

AlVO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five AlO6 octahedra and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of V–O bond distances ranging from 1.71–1.84 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 corners with six VO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–1.92 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one V5+ and one Al3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlV2O4 by Materials Project

AlV2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.10 Å) and two longer (2.12 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.79 Å) and three longer (1.82 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 three V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent V+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlVO3 by Materials Project

AlVO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (1.94 Å) V–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 VO6 octahedra. There are four shorter (2.68 Å) and eight 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 V3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V3+ and four equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlVO3 by Materials Project

AlVO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.83 Å) and two longer (2.10 Å) V–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent VO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent V3+ atoms. In the second O2- site, O2- is bonded to one V3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3V tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlV2O4 by Materials Project

AlV2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) V–O bond lengths. Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Al–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlV2O4 by Materials Project

AlV2O4 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.16 Å. In the second V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.10 Å. In the third V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six AlO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.16 Å. 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 twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.78 Å) and one longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is three shorter (1.79 Å) and one longer (1.82 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Al3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlVO3 by Materials Project

AlVO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with nine equivalent AlO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (2.01 Å) and three longer (2.11 Å) V–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.88 Å) and three longer (2.00 Å) Al–O bond length. O2- is bonded to two equivalent V3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2V2 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlVO3 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 AlVO3 by Materials Project

AlVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V3+ is bonded to twelve equivalent O2- atoms to form VO12 cuboctahedra that share corners with twelve equivalent VO12 cuboctahedra, faces with six equivalent VO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All V–O bond lengths are 2.57 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent VO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.82 Å. O2- is bonded in a distorted linear geometry to four equivalent V3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlV2O4 by Materials Project

36 MATERIALS SCIENCE↗