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DOE OSTI · 1203005

Materials Data on Nb3TeCl7 by Materials Project

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Abstract

Nb3TeCl7 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Nb3TeCl7 sheets oriented in the (0, 0, 1) direction. Nb3+ is bonded to one Te2- and five Cl1- atoms to form distorted edge-sharing NbTeCl5 octahedra. The Nb–Te bond length is 2.73 Å. There are a spread of Nb–Cl bond distances ranging from 2.44–2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.

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36 MATERIALS SCIENCECl-Nb-Tecrystal structureNb3TeCl7

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2020-07-21. Materials Data on Nb3TeCl7 by Materials Project. https://doi.org/10.17188/1203005

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