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Title: Materials Data on TeMo2SeS2 by Materials Project

Abstract

MoTe2MoSe2(MoS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one MoTe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoSe2 sheet, Mo4+ 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 Mo4+ atoms. In the MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.70 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Mo4+ atoms to formmore » a mixture of distorted face and corner-sharing TeMo3 cuboctahedra. In the second Te2- site, Te2- is bonded to three equivalent Mo4+ atoms to form a mixture of distorted face and corner-sharing TeMo3 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1027765
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; TeMo2SeS2; Mo-S-Se-Te
OSTI Identifier:
1405620
DOI:
10.17188/1405620

Citation Formats

The Materials Project. Materials Data on TeMo2SeS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1405620.
The Materials Project. Materials Data on TeMo2SeS2 by Materials Project. United States. doi:10.17188/1405620.
The Materials Project. 2020. "Materials Data on TeMo2SeS2 by Materials Project". United States. doi:10.17188/1405620. https://www.osti.gov/servlets/purl/1405620. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1405620,
title = {Materials Data on TeMo2SeS2 by Materials Project},
author = {The Materials Project},
abstractNote = {MoTe2MoSe2(MoS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one MoTe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoSe2 sheet, Mo4+ 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 Mo4+ atoms. In the MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.70 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Mo4+ atoms to form a mixture of distorted face and corner-sharing TeMo3 cuboctahedra. In the second Te2- site, Te2- is bonded to three equivalent Mo4+ atoms to form a mixture of distorted face and corner-sharing TeMo3 cuboctahedra.},
doi = {10.17188/1405620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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