Materials Data on Ti4CrTe8 by Materials Project

Ti4CrTe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with two equivalent CrTe6 octahedra, edges with six TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–Te bond distances ranging from 2.79–2.82 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent CrTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–Te bond distances ranging from 2.75–2.83 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve TiTe6 octahedra and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Cr–Te bond lengths are 2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cr2+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cr2+ atom.