Materials Data on Ti3O8 by Materials Project

Abstract

Ti3O8 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ti3O8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.93 Å) and two longer (2.02 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ti atom. In the second O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ti atoms.