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DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn 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 a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the second Ti4+ site, Ti4+ 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 46–56°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three 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 in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms.

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 six inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two TiO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with two equivalent TiO6 octahedra, edges with six TiO7 pentagonal bipyramids, and a faceface with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ti–O bond distances ranging from 2.07–2.15 Å. In the second Ti3+ site, Ti3+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with two equivalent TiO6 octahedra, edges with six TiO7 pentagonal bipyramids, and a faceface with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 2.05–2.24 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with three TiO7 pentagonal bipyramids, edges with three TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, edges with three TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. In the fifth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ti–O bond distances ranging from 2.02–2.16 Å. In the sixth Ti3+ site, Ti3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 2.01–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form distorted OTi5 trigonal bipyramids that share corners with seven OTi4 trigonal pyramids, edges with four equivalent OTi5 trigonal bipyramids, and edges with six OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti3+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi5 square pyramids, a cornercorner with one OTi4 tetrahedra, corners with two equivalent OTi5 trigonal bipyramids, corners with eight OTi4 trigonal pyramids, and edges with three equivalent OTi5 trigonal bipyramids. In the third O2- site, O2- is bonded to four Ti3+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi5 square pyramids, corners with five OTi5 trigonal bipyramids, corners with six OTi4 trigonal pyramids, an edgeedge with one OTi5 trigonal bipyramid, and edges with four OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti3+ atoms to form OTi4 trigonal pyramids that share corners with two equivalent OTi5 square pyramids, corners with three OTi5 trigonal bipyramids, corners with six OTi4 trigonal pyramids, an edgeedge with one OTi5 square pyramid, edges with two equivalent OTi5 trigonal bipyramids, and edges with two equivalent OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the sixth O2- site, O2- is bonded to five Ti3+ atoms to form distorted OTi5 square pyramids that share a cornercorner with one OTi4 tetrahedra, corners with seven OTi4 trigonal pyramids, edges with two equivalent OTi5 square pyramids, edges with two equivalent OTi4 tetrahedra, edges with two equivalent OTi5 trigonal bipyramids, and an edgeedge with one OTi4 trigonal pyramid. In the seventh O2- site, O2- is bonded to four Ti3+ atoms to form distorted OTi4 tetrahedra that share a cornercorner with one OTi5 square pyramid, corners with two equivalent OTi4 tetrahedra, corners with four equivalent OTi5 trigonal bipyramids, corners with four OTi4 trigonal pyramids, edges with two equivalent OTi5 square pyramids, edges with two equivalent OTi4 tetrahedra, and an edgeedge with one OTi5 trigonal bipyramid. In the eighth O2- site, O2- is bonded to five Ti3+ atoms to form distorted OTi5 trigonal bipyramids that share corners with four equivalent OTi4 tetrahedra, corners with five OTi4 trigonal pyramids, edges with two equivalent OTi5 square pyramids, an edgeedge with one OTi4 tetrahedra, edges with two equivalent OTi5 trigonal bipyramids, and edges with three equivalent OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti3+ atoms to form OTi4 trigonal pyramids that share a cornercorner with one OTi5 square pyramid, corners with three equivalent OTi4 tetrahedra, corners with two equivalent OTi5 trigonal bipyramids, corners with two equivalent OTi4 trigonal pyramids, edges with three equivalent OTi5 trigonal bipyramids, and edges with two equivalent OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2O3 by Materials Project

Ti2O3 is Corundum-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. All Ti–O bond lengths are 2.06 Å. In the third Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fourth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fifth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.03 Å) and three longer (2.10 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. All Ti–O bond lengths are 1.83 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.82 Å) Ti–O bond length. In the seventh Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.83 Å) Ti–O bond length. In the eighth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the ninth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the tenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the eleventh Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the twelfth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the thirteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the fourteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fifteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the sixteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the seventeenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.83 Å) Ti–O bond length. In the eighteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4O7 by Materials Project

Ti4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.19 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–69°. There are a spread of Ti–O bond distances ranging from 1.85–2.06 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.54 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the eighth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.21 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms.

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 TiO2 by Materials Project

TiO2 crystallizes in the monoclinic Pc 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 distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 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 32–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the third Ti4+ site, Ti4+ 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 32–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the fourth Ti4+ site, Ti4+ 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 32–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6O by Materials Project

Ti6O is Hg_xSn structured and crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one Ti6O cluster. Ti is bonded in a single-bond geometry to one O atom. The Ti–O bond length is 2.10 Å. O is bonded in an octahedral geometry to six equivalent Ti atoms.

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. 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 1.88–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O2 by Materials Project

Ti3O2 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Ti–O bond lengths. O is bonded to six equivalent Ti atoms to form a mixture of edge, face, and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three TiO2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 1.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is trigonal omega-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of two TiO2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. There are three 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 trigonal non-coplanar geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two titanium dihydroxide molecules. Ti4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.71 Å. O2- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO4 tetrahedra and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO4 tetrahedra and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ti–O bond distances ranging from 1.78–1.94 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO4 tetrahedra and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.78–1.92 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–O bond distances ranging from 1.76–1.97 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO4 tetrahedra and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the tenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Ti–O bond distances ranging from 1.78–1.95 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO4 tetrahedra and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the twelfth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ti–O bond distances ranging from 1.80–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent 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 tetrahedral geometry to four Ti4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two 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 planar geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the twelfth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ti–O bond distances ranging from 1.84–1.89 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two 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 water-like geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ti–O bond lengths are 2.10 Å. 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 Ti3O4 by Materials Project

Ti3O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ 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 0–4°. There are two shorter (2.05 Å) and four longer (2.08 Å) Ti–O bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.67+ atoms. In the second O2- site, O2- is bonded to five Ti+2.67+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.

36 MATERIALS SCIENCE↗