Materials Data on TiBrO by Materials Project

TiOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOBr sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing TiBr2O4 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. Both Ti–Br bond lengths are 2.59 Å. O2- is bonded in a see-saw-like geometry to four equivalent Ti3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.