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DOE OSTI · 1680797

Materials Data on Na(Mo3Se4)2 by Materials Project

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Abstract

Na1Mo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.80 Å) and six longer (3.25 Å) Na–Se bond lengths. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and three equivalent Mo+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Mo+2.50+ atoms.

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36 MATERIALS SCIENCEcrystal structureMo-Na-SeNa(Mo3Se4)2

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2020-05-03. Materials Data on Na(Mo3Se4)2 by Materials Project. https://doi.org/10.17188/1680797

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