Materials Data on Ti3CoS6 by Materials Project
Ti3CoS6 crystallizes in the trigonal R-3 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 six equivalent CoS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.44 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 three equivalent CoS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.43 Å) and three longer (2.44 Å) Ti–S bond lengths. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Co–S bond lengths are 2.35 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Co2+ atom.