Materials Data on Ti8O13 by Materials Project
Ti8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ 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 0–17°. There are a spread of Ti–O bond distances ranging from 1.96–2.11 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (1.88 Å) and three longer (2.14 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.25+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.25+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to four Ti+3.25+ atoms.