Materials Data on Ti3FeS6 by Materials Project
Ti3FeS6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent TiS6 octahedra, edges with three equivalent TiS6 octahedra, edges with three equivalent FeS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–S bond lengths are 2.45 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ti–S bond lengths are 2.45 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Fe–S bond lengths are 2.45 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Fe2+ atom.