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DOE OSTI · 1741225

Materials Data on Nb6ZnS8 by Materials Project

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Abstract

Nb6ZnS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.64 Å. Zn2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Zn–S bond lengths are 3.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded to six equivalent Nb+2.33+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.

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36 MATERIALS SCIENCEcrystal structureNb-S-ZnNb6ZnS8

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2020-05-03. Materials Data on Nb6ZnS8 by Materials Project. https://doi.org/10.17188/1741225

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