Materials Data on TiO2 by Materials Project

Abstract

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.