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DOE OSTI · 1721191

Materials Data on Nb6TlTe8 by Materials Project

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Abstract

Nb6TlTe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All Tl–Te bond lengths are 3.49 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.50+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.

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36 MATERIALS SCIENCEcrystal structureNb-Te-TlNb6TlTe8

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2020-05-02. Materials Data on Nb6TlTe8 by Materials Project. https://doi.org/10.17188/1721191

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