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Title: Materials Data on MoW3(Se3S)2 by Materials Project

Abstract

(WSe2)2MoSe2WS2 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 WS2 sheet oriented in the (0, 0, 1) direction; and two WSe2 sheets oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are three shorter (2.54 Å) and three longer (2.55 Å) W–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1029043
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MoW3(Se3S)2; Mo-S-Se-W
OSTI Identifier:
1405807
DOI:
https://doi.org/10.17188/1405807

Citation Formats

The Materials Project. Materials Data on MoW3(Se3S)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1405807.
The Materials Project. Materials Data on MoW3(Se3S)2 by Materials Project. United States. doi:https://doi.org/10.17188/1405807
The Materials Project. 2020. "Materials Data on MoW3(Se3S)2 by Materials Project". United States. doi:https://doi.org/10.17188/1405807. https://www.osti.gov/servlets/purl/1405807. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1405807,
title = {Materials Data on MoW3(Se3S)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(WSe2)2MoSe2WS2 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 WS2 sheet oriented in the (0, 0, 1) direction; and two WSe2 sheets oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are three shorter (2.54 Å) and three longer (2.55 Å) W–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.},
doi = {10.17188/1405807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}