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DOE OSTI · 1276487

Materials Data on Nb2Se17Cl12 by Materials Project

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Abstract

(NbCl6)2(Se)17 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-four selenium molecules and four NbCl6 clusters. In each NbCl6 cluster, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.37–2.41 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 single-bond geometry to one Nb5+ atom. 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 single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

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36 MATERIALS SCIENCECl-Nb-Secrystal structureNb2Se17Cl12

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2020-04-29. Materials Data on Nb2Se17Cl12 by Materials Project. https://doi.org/10.17188/1276487

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