DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

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 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent 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. There are three shorter (2.54 Å) and three longer (2.55 Å) Mo–Se bond lengths. 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 bondedmore » to three equivalent Mo4+ atoms to form distorted corner-sharing TeMo3 cuboctahedra. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1027579
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; TeMo2SeS2; Mo-S-Se-Te
OSTI Identifier:
1405572
DOI:
https://doi.org/10.17188/1405572

Citation Formats

The Materials Project. Materials Data on TeMo2SeS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1405572.
The Materials Project. Materials Data on TeMo2SeS2 by Materials Project. United States. doi:https://doi.org/10.17188/1405572
The Materials Project. 2020. "Materials Data on TeMo2SeS2 by Materials Project". United States. doi:https://doi.org/10.17188/1405572. https://www.osti.gov/servlets/purl/1405572. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1405572,
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 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent 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. There are three shorter (2.54 Å) and three longer (2.55 Å) Mo–Se bond lengths. 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 distorted corner-sharing TeMo3 cuboctahedra. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.},
doi = {10.17188/1405572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}