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DOE OSTI2020

Materials Data on LaVO4 by Materials Project

LaVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.99 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one V5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaVO3 by Materials Project

LaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All La–O bond lengths are 2.79 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaVO4 by Materials Project

LaVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.56 Å) La–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one V5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaVO3 by Materials Project

LaVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.79 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.02 Å) and two longer (2.11 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two V3+ atoms to form distorted corner-sharing OLa2V2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaV3O9 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↗