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DOE OSTI · 1746523

Materials Data on KNbCl6 by Materials Project

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Abstract

KNbCl6 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three KNbCl6 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.23 Å) and six longer (3.68 Å) K–Cl bond lengths. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom.

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36 MATERIALS SCIENCECl-K-Nbcrystal structureKNbCl6

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2020-05-03. Materials Data on KNbCl6 by Materials Project. https://doi.org/10.17188/1746523

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