Materials Data on Ti2CoS4 by Materials Project
Ti2CoS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CoS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.31 Å) and four longer (2.35 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing STi3Co2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Co2+ atom.