Materials Data on NbBr3O by Materials Project

Abstract

NbOBr3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NbOBr3 ribbons oriented in the (1, 0, 0) direction. Nb5+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There is one shorter (1.81 Å) and one longer (2.18 Å) Nb–O bond length. There are two shorter (2.46 Å) and two longer (2.74 Å) Nb–Br bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.