Materials Data on TiClO by Materials Project

TiOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.02 Å) and two longer (2.12 Å) Ti–O bond lengths. Both Ti–Cl bond lengths are 2.41 Å. O2- is bonded in a distorted see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.