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Title: Materials Data on Te6Mo3WSe2 by Materials Project

Abstract

WTe2(MoTe2)2MoSe2 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; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.59 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–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 Mo+4.67+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.73 Å) and three longer (2.74 Å) W–Te bond lengths. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1030453
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Te6Mo3WSe2; Mo-Se-Te-W
OSTI Identifier:
1406009
DOI:
10.17188/1406009

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Te6Mo3WSe2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1406009.
Persson, Kristin, & Project, Materials. Materials Data on Te6Mo3WSe2 by Materials Project. United States. doi:10.17188/1406009.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Te6Mo3WSe2 by Materials Project". United States. doi:10.17188/1406009. https://www.osti.gov/servlets/purl/1406009. Pub date:Thu May 25 00:00:00 EDT 2017
@article{osti_1406009,
title = {Materials Data on Te6Mo3WSe2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {WTe2(MoTe2)2MoSe2 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; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.59 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–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 Mo+4.67+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.73 Å) and three longer (2.74 Å) W–Te bond lengths. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.},
doi = {10.17188/1406009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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