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DOE OSTI · 1749702

Materials Data on Nb6SnSe8 by Materials Project

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Abstract

Nb6SnSe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb2+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. Sn4+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Sn–Se bond lengths are 3.27 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb2+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nb2+ and one Sn4+ atom.

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36 MATERIALS SCIENCEcrystal structureNb-Se-SnNb6SnSe8

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2020-05-02. Materials Data on Nb6SnSe8 by Materials Project. https://doi.org/10.17188/1749702

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