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DOE OSTI · 1282837

Materials Data on Ce(Mo3Se4)2 by Materials Project

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Abstract

Ce(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.87 Å) and six longer (3.13 Å) Ce–Se bond lengths. Mo+2.17+ 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 2.53–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ce3+ and three equivalent Mo+2.17+ atoms.

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36 MATERIALS SCIENCECe(Mo3Se4)2Ce-Mo-Secrystal structure

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2020-07-15. Materials Data on Ce(Mo3Se4)2 by Materials Project. https://doi.org/10.17188/1282837

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