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DOE OSTI · 1355984

Materials Data on Te4Mo2WSe2 by Materials Project

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Abstract

WTe2MoTe2MoSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Mo+4.50+ atoms. In the MoTe2 sheet, Mo+4.50+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WTe2 sheet, W3+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W3+ atoms.

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36 MATERIALS SCIENCEcrystal structureMo-Se-Te-WTe4Mo2WSe2

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2020-07-18. Materials Data on Te4Mo2WSe2 by Materials Project. https://doi.org/10.17188/1355984

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