Materials Data on TiCuS2 by Materials Project
TiCuS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with nine equivalent CuS4 trigonal pyramids, edges with six equivalent TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are three shorter (2.45 Å) and three longer (2.52 Å) Ti–S bond lengths. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine equivalent TiS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are one shorter (2.21 Å) and three longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ti3+ and three equivalent Cu1+ atoms.