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DOE OSTI2020

Materials Data on TiVO4 by Materials Project

VTiO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent VO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Ti–O bond lengths are 1.98 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.94 Å) and four longer (1.97 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiVO4 by Materials Project

VTiO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiVO3 by Materials Project

VTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (1.89 Å) and three longer (2.19 Å) Ti–O bond lengths. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are three shorter (2.11 Å) and three longer (2.14 Å) V–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3V2O9 by Materials Project

Ti3V2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one V3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one V3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OTiV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiVO4 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↗