Materials Data on TiBrO by Materials Project

Abstract

TiOBr crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one TiOBr ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Br1- atoms. There is one shorter (1.82 Å) and one longer (2.02 Å) Ti–O bond length. There are one shorter (2.51 Å) and one longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two Br1- atoms. There is one shorter (1.92 Å) and one longer (1.96 Å) Ti–O bond length. There are one shorter (2.53 Å) and one longer (2.58 Å) Ti–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the second Br1- site, Br1- is bonded in a linear geometry to two Ti3+ atoms.