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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 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

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 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↗