Materials Data on NbBr2O by Materials Project

Abstract

NbOBr2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOBr2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.83 Å) and one longer (2.13 Å) Nb–O bond length. There are two shorter (2.61 Å) and two longer (2.70 Å) Nb–Br bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Nb4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.