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DOE OSTI · 1199414

Materials Data on NbCl5 by Materials Project

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Abstract

NbCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six NbCl5 clusters. Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.29–2.58 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

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36 MATERIALS SCIENCECl-Nbcrystal structureNbCl5

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2020-05-02. Materials Data on NbCl5 by Materials Project. https://doi.org/10.17188/1199414

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