Materials Data on TiBrN by Materials Project

TiNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNBr sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing TiBr2N4 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two shorter (2.01 Å) and two longer (2.02 Å) Ti–N bond lengths. Both Ti–Br bond lengths are 2.62 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms.