Materials Data on Ti5O9 by Materials Project

Abstract

Ti5O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the third Ti+3.60+ site, Ti+3.60+ 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 44–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.12 Å. In the fourth Ti+3.60+ site, Ti+3.60+ 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 43–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fifth Ti+3.60+ site, Ti+3.60+ 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 44–51°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. In the sixth Ti+3.60+ site, Ti+3.60+ 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 49–54°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.60+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the third O2- site, O2- is bonded to four Ti+3.60+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti+3.60+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.60+ atoms.