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DOE OSTI · 1205370

Materials Data on NbCl4 by Materials Project

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Abstract

NbCl4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two NbCl4 ribbons oriented in the (0, 1, 0) direction. Nb4+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.32–2.56 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb4+ atoms.

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36 MATERIALS SCIENCECl-Nbcrystal structureNbCl4

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2020-07-16. Materials Data on NbCl4 by Materials Project. https://doi.org/10.17188/1205370

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