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DOE OSTI · 1405623

Materials Data on TeMoSe by Materials Project

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Abstract

MoTeSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction and two MoTe2 sheets oriented in the (0, 0, 1) direction. In each MoSe2 sheet, Mo4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In each MoTe2 sheet, Mo4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. All Te–Mo bond lengths are 2.72 Å. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms. All Te–Mo bond lengths are 2.72 Å.

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36 MATERIALS SCIENCEcrystal structureMo-Se-TeTeMoSe

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2020-04-29. Materials Data on TeMoSe by Materials Project. https://doi.org/10.17188/1405623

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