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DOE OSTI · 1698987

Materials Data on Tl(Mo3Se4)2 by Materials Project

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Abstract

Tl(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ 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 2.53–2.81 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (3.05 Å) and six longer (3.35 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.

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36 MATERIALS SCIENCEcrystal structureMo-Se-TlTl(Mo3Se4)2

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2020-05-03. Materials Data on Tl(Mo3Se4)2 by Materials Project. https://doi.org/10.17188/1698987

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