Materials Data on NbBr3O by Materials Project
NbOBr3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOBr3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There are one shorter (1.80 Å) and one longer (2.21 Å) Nb–O bond lengths. There are two shorter (2.47 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 two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.
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