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Title: Materials Data on C3S4O by Materials Project

Abstract

C3S4O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one C3S4O sheet oriented in the (0, 0, 1) direction. there are six inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the second C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the third C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to twomore » S2- and one O2- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) C–S bond length. The C–O bond length is 1.22 Å. In the sixth C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. Both C–S bond lengths are 1.79 Å. The C–O bond length is 1.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two C+3.33+ and two equivalent O2- atoms. There are one shorter (3.23 Å) and one longer (3.38 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two C+3.33+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two C+3.33+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two C+3.33+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two C+3.33+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one C+3.33+ and one S2- atom. The S–S bond length is 2.07 Å. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two S2- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.49 Å. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one C+3.33+ and one S2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and two equivalent S2- atoms.« less

Publication Date:
Other Number(s):
mp-1203167
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; C3S4O; C-O-S
OSTI Identifier:
1694870
DOI:
https://doi.org/10.17188/1694870

Citation Formats

The Materials Project. Materials Data on C3S4O by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1694870.
The Materials Project. Materials Data on C3S4O by Materials Project. United States. doi:https://doi.org/10.17188/1694870
The Materials Project. 2019. "Materials Data on C3S4O by Materials Project". United States. doi:https://doi.org/10.17188/1694870. https://www.osti.gov/servlets/purl/1694870. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1694870,
title = {Materials Data on C3S4O by Materials Project},
author = {The Materials Project},
abstractNote = {C3S4O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one C3S4O sheet oriented in the (0, 0, 1) direction. there are six inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the second C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the third C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) C–S bond length. The C–O bond length is 1.22 Å. In the sixth C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. Both C–S bond lengths are 1.79 Å. The C–O bond length is 1.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two C+3.33+ and two equivalent O2- atoms. There are one shorter (3.23 Å) and one longer (3.38 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two C+3.33+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two C+3.33+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two C+3.33+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two C+3.33+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one C+3.33+ and one S2- atom. The S–S bond length is 2.07 Å. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two S2- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.49 Å. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one C+3.33+ and one S2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and two equivalent S2- atoms.},
doi = {10.17188/1694870},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}