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DOE OSTI · 1405824

Materials Data on Te2MoWSe2 by Materials Project

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Abstract

WTe2MoSe2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction and two WTe2 sheets oriented in the (0, 0, 1) direction. In each MoSe2 sheet, Mo6+ is bonded to six Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. There are three shorter (2.57 Å) and three longer (2.58 Å) Mo–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WTe2 sheet, W2+ 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 W2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.

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36 MATERIALS SCIENCEcrystal structureMo-Se-Te-WTe2MoWSe2

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2020-05-03. Materials Data on Te2MoWSe2 by Materials Project. https://doi.org/10.17188/1405824

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