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DOE OSTI · 1356400

Materials Data on Te4Mo(WS)2 by Materials Project

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Abstract

(WTe2)2MoS2 is Molybdenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.48 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In each WTe2 sheet, W3+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–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 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-S-Te-WTe4Mo(WS)2

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2020-07-22. Materials Data on Te4Mo(WS)2 by Materials Project. https://doi.org/10.17188/1356400

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