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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3O5 by Materials Project

Ti3O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Ti+3.33+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O5 by Materials Project

Ti3O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.25 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.33+ atoms. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.33+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O5 by Materials Project

Ti3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.33+ atoms. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O5 by Materials Project

Ti3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O5 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↗