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Title: Materials Data on C3S7O by Materials Project

Abstract

C3S7O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two C3S7O sheets oriented in the (0, 0, 1) direction. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one C4+ and two S+1.43- 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 C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one C4+ and two S+1.43- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to two S+1.43- and one O2- atom. Both C–S bond lengths are 1.79 Å. The C–O bond length is 1.22 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one C4+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the second S+1.43- site, S+1.43- is bonded in a distorted T-shaped geometry to two S+1.43- and one O2- atom. The S–S bond length ismore » 2.07 Å. The S–O bond length is 3.50 Å. In the third S+1.43- site, S+1.43- is bonded in a distorted T-shaped geometry to two S+1.43- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.44 Å. In the fourth S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms. The S–S bond length is 2.06 Å. In the fifth S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one C4+ and one S+1.43- atom. In the sixth S+1.43- site, S+1.43- is bonded in a water-like geometry to two C4+ atoms. In the seventh S+1.43- site, S+1.43- is bonded in a water-like geometry to two C4+ atoms. O2- is bonded in a single-bond geometry to one C4+ and two S+1.43- atoms.« less

Publication Date:
Other Number(s):
mp-1192192
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; C3S7O; C-O-S
OSTI Identifier:
1667236
DOI:
https://doi.org/10.17188/1667236

Citation Formats

The Materials Project. Materials Data on C3S7O by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1667236.
The Materials Project. Materials Data on C3S7O by Materials Project. United States. doi:https://doi.org/10.17188/1667236
The Materials Project. 2019. "Materials Data on C3S7O by Materials Project". United States. doi:https://doi.org/10.17188/1667236. https://www.osti.gov/servlets/purl/1667236. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1667236,
title = {Materials Data on C3S7O by Materials Project},
author = {The Materials Project},
abstractNote = {C3S7O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two C3S7O sheets oriented in the (0, 0, 1) direction. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one C4+ and two S+1.43- 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 C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one C4+ and two S+1.43- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to two S+1.43- and one O2- atom. Both C–S bond lengths are 1.79 Å. The C–O bond length is 1.22 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one C4+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the second S+1.43- site, S+1.43- is bonded in a distorted T-shaped geometry to two S+1.43- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.50 Å. In the third S+1.43- site, S+1.43- is bonded in a distorted T-shaped geometry to two S+1.43- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.44 Å. In the fourth S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms. The S–S bond length is 2.06 Å. In the fifth S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one C4+ and one S+1.43- atom. In the sixth S+1.43- site, S+1.43- is bonded in a water-like geometry to two C4+ atoms. In the seventh S+1.43- site, S+1.43- is bonded in a water-like geometry to two C4+ atoms. O2- is bonded in a single-bond geometry to one C4+ and two S+1.43- atoms.},
doi = {10.17188/1667236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}