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DOE OSTI · 1199551

Materials Data on NbSeBr3 by Materials Project

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Abstract

NbSeBr3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbSeBr3 ribbon oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five Br1- atoms to form a mixture of distorted edge and face-sharing NbSe2Br5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.68 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.54–2.78 Å. Se2- is bonded in a 8-coordinate 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 1-coordinate geometry to two equivalent Nb5+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

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36 MATERIALS SCIENCEBr-Nb-Secrystal structureNbSeBr3

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2020-07-21. Materials Data on NbSeBr3 by Materials Project. https://doi.org/10.17188/1199551

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