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DOE OSTI · 1279732

Materials Data on Mo9Se11 by Materials Project

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Abstract

Mo9Se11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Mo+2.44+ sites. In the first Mo+2.44+ site, Mo+2.44+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the second Mo+2.44+ site, Mo+2.44+ is bonded in a see-saw-like geometry to four Se2- atoms. There are three shorter (2.57 Å) and one longer (2.60 Å) Mo–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.44+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms.

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36 MATERIALS SCIENCEcrystal structureMo-SeMo9Se11

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2020-05-02. Materials Data on Mo9Se11 by Materials Project. https://doi.org/10.17188/1279732

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