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DOE OSTI · 1753777

Materials Data on Nb6BiSe8 by Materials Project

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Abstract

Nb6BiSe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.17+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.60–2.83 Å. Bi3+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Bi–Se bond lengths are 3.29 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.17+ 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 Nb+2.17+ and one Bi3+ atom.

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36 MATERIALS SCIENCEBi-Nb-Secrystal structureNb6BiSe8

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2020-05-02. Materials Data on Nb6BiSe8 by Materials Project. https://doi.org/10.17188/1753777

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36 MATERIALS SCIENCE↗