Materials Data on NbBr4 by Materials Project
NbBr4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two NbBr4 ribbons oriented in the (0, 1, 0) direction. Nb4+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.49–2.72 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb4+ atom.
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