Materials Data on TiSCl by Materials Project

TiSCl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TiSCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.42 Å) and two longer (2.44 Å) Ti–S bond lengths. Both Ti–Cl bond lengths are 2.46 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.