Materials Data on Ti3Te4 by Materials Project
Ti3Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are two shorter (2.77 Å) and four longer (2.84 Å) Ti–Te bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–Te bond distances ranging from 2.72–3.02 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ti+2.67+ atoms.