Materials Data on Ti2O3 by Materials Project

Abstract

Ti2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form distorted edge-sharing OTi5 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.