Materials Data on Ti7O13 by Materials Project

Abstract

Ti7O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ 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 44–54°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the second Ti+3.71+ site, Ti+3.71+ 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 41–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the third Ti+3.71+ site, Ti+3.71+ 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 41–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the fourth Ti+3.71+ site, Ti+3.71+ 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 44–54°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the fifth Ti+3.71+ site, Ti+3.71+ 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 44–61°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the sixth Ti+3.71+ site, Ti+3.71+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.71+ site, Ti+3.71+ 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 46–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the eighth Ti+3.71+ site, Ti+3.71+ 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 50–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.71+ atoms. In the third O2- site, O2- is bonded to four Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the eleventh O2- site, O2- is bonded to four Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.71+ atoms. In the thirteenth O2- site, O2- is bonded to four Ti+3.71+ atoms to form distorted edge-sharing OTi4 trigonal pyramids.