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DOE OSTI2020

Materials Data on Ti9O10 by Materials Project

Ti9O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti+2.22+ sites. In the first Ti+2.22+ site, Ti+2.22+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.11 Å) Ti–O bond lengths. In the second Ti+2.22+ site, Ti+2.22+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, edges with three TiO6 octahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 1.96–2.14 Å. In the third Ti+2.22+ site, Ti+2.22+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO5 square pyramids, edges with six TiO6 octahedra, and edges with four equivalent TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the fourth Ti+2.22+ site, Ti+2.22+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO5 square pyramids, edges with six equivalent TiO6 octahedra, and edges with four equivalent TiO5 square pyramids. There are four shorter (2.09 Å) and two longer (2.16 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.22+ atoms. In the second O2- site, O2- is bonded to five Ti+2.22+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded to five Ti+2.22+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 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 TiO2 by Materials Project

TiO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ 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 47–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the second Ti4+ site, Ti4+ 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 48–50°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the fourth Ti4+ site, Ti4+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms.

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↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (1.99 Å) and six longer (2.26 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.10 Å) and three longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4O3 by Materials Project

Ti4O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded to five O atoms to form a mixture of edge and corner-sharing TiO5 square pyramids. There are four shorter (2.14 Å) and one longer (2.16 Å) Ti–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ti–O bond distances ranging from 2.04–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OTi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti11O14 by Materials Project

Ti11O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ti+2.55+ sites. In the first Ti+2.55+ site, Ti+2.55+ 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 3–5°. There are a spread of Ti–O bond distances ranging from 2.09–2.12 Å. In the second Ti+2.55+ site, Ti+2.55+ 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 2–5°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. In the third Ti+2.55+ site, Ti+2.55+ 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 2–5°. There are a spread of Ti–O bond distances ranging from 2.03–2.14 Å. In the fourth Ti+2.55+ site, Ti+2.55+ 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 3–5°. There are four shorter (2.07 Å) and two longer (2.15 Å) Ti–O bond lengths. In the fifth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.07 Å) and two longer (2.11 Å) Ti–O bond lengths. In the sixth Ti+2.55+ site, Ti+2.55+ 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 2–5°. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the fourth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2O3 by Materials Project

Ti2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form distorted edge-sharing OTi5 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2O by Materials Project

Ti2O crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Ti2O sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four O atoms. All Ti–O bond lengths are 2.06 Å. In the second Ti site, Ti is bonded in an L-shaped geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.04 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 2.13–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of distorted corner, edge, and face-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the second O site, O is bonded to six Ti atoms to form a mixture of corner, edge, and face-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ti–O bond lengths are 2.00 Å. O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O8 by Materials Project

Ti3O8 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ti3O8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.93 Å) and two longer (2.02 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ti atom. In the second O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO by Materials Project

TiO crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 pentagonal pyramids. All Ti–O bond lengths are 2.11 Å. In the second Ti2+ site, Ti2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ti–O bond lengths are 1.98 Å. O2- is bonded to five Ti2+ atoms to form a mixture of distorted edge and corner-sharing OTi5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O7 by Materials Project

Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.35 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.90–2.25 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Ti atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the fourth O site, O is bonded in a single-bond geometry to one Ti atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the sixth O site, O is bonded to four Ti atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O site, O is bonded to four Ti atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗