Materials Data on TiO2 by Materials Project

Abstract

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.