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Title: Materials Data on Sb2MoS by Materials Project

Abstract

MoSb2S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the third Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.85 Å) and one longer (2.89 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.87–3.23 Å. In the second Sb2- site, Sb2-more » is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are two shorter (3.23 Å) and two longer (3.36 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.91–3.35 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. The Sb–Sb bond length is 2.88 Å. In the fifth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Sb2- atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Sb–Sb bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30285
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; Sb2MoS; Mo-S-Sb
OSTI Identifier:
1204711
DOI:
https://doi.org/10.17188/1204711

Citation Formats

The Materials Project. Materials Data on Sb2MoS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204711.
The Materials Project. Materials Data on Sb2MoS by Materials Project. United States. doi:https://doi.org/10.17188/1204711
The Materials Project. 2020. "Materials Data on Sb2MoS by Materials Project". United States. doi:https://doi.org/10.17188/1204711. https://www.osti.gov/servlets/purl/1204711. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1204711,
title = {Materials Data on Sb2MoS by Materials Project},
author = {The Materials Project},
abstractNote = {MoSb2S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the third Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.85 Å) and one longer (2.89 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.87–3.23 Å. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are two shorter (3.23 Å) and two longer (3.36 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.91–3.35 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. The Sb–Sb bond length is 2.88 Å. In the fifth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Sb2- atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Sb–Sb bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.},
doi = {10.17188/1204711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}