Materials Data on TiCuS4 by Materials Project
CuTiS4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti3+ is bonded to six S1- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent TiS6 octahedra. There are two shorter (2.34 Å) and four longer (2.42 Å) Ti–S bond lengths. Cu1+ is bonded to four S1- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.21 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to one Ti3+ and one Cu1+ atom. In the second S1- site, S1- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one Cu1+ atom.