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DOE OSTI · 1745514

Materials Data on Te3Mo2Se by Materials Project

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Abstract

MoTe2MoTeSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction and one MoTeSe sheet oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoTeSe sheet, Mo4+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent Se2- atoms. All Mo–Te bond lengths are 2.74 Å. All Mo–Se bond lengths are 2.58 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

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36 MATERIALS SCIENCEcrystal structureMo-Se-TeTe3Mo2Se

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2020-05-02. Materials Data on Te3Mo2Se by Materials Project. https://doi.org/10.17188/1745514

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