Materials Data on Ti3O5 by Materials Project

Abstract

Ti3O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.33+ site, Ti+3.33+ 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 11–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.25 Å. In the third Ti+3.33+ site, Ti+3.33+ 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 30–57°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.33+ atoms. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.33+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.