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Title: Materials Data on Cs2MoS3O by Materials Project

Abstract

Cs2MoOS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Cs–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Mo–S bond lengths are 2.22 Å. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1194448
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; Cs2MoS3O; Cs-Mo-O-S
OSTI Identifier:
1731210
DOI:
https://doi.org/10.17188/1731210

Citation Formats

The Materials Project. Materials Data on Cs2MoS3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731210.
The Materials Project. Materials Data on Cs2MoS3O by Materials Project. United States. doi:https://doi.org/10.17188/1731210
The Materials Project. 2020. "Materials Data on Cs2MoS3O by Materials Project". United States. doi:https://doi.org/10.17188/1731210. https://www.osti.gov/servlets/purl/1731210. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1731210,
title = {Materials Data on Cs2MoS3O by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2MoOS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Cs–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Mo–S bond lengths are 2.22 Å. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.},
doi = {10.17188/1731210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}