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DOE OSTI · 1738754

Materials Data on Mo2SeS3 by Materials Project

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Abstract

MoS2MoSSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one MoSSe sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoSSe sheet, Mo4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form distorted edge-sharing MoSe3S3 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. All Mo–S bond lengths are 2.41 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

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36 MATERIALS SCIENCEcrystal structureMo-S-SeMo2SeS3

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2020-05-03. Materials Data on Mo2SeS3 by Materials Project. https://doi.org/10.17188/1738754

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