U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on C3S8 by Materials Project
Abstract
C3S8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [1,3]dithiolo[4,5-f]pentathiepine-7-thione molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one C4+ and two S+1.50- 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 bent 120 degrees geometry to one C4+ and two S+1.50- 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 trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.65 Å) and two longer (1.75 Å) C–S bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one C4+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the third S+1.50- site, S+1.50- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-30078
- 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; C3S8; C-S
- OSTI Identifier:
- 1204509
- DOI:
- https://doi.org/10.17188/1204509
Citation Formats
The Materials Project. Materials Data on C3S8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204509.
The Materials Project. Materials Data on C3S8 by Materials Project. United States. doi:https://doi.org/10.17188/1204509
The Materials Project. 2020.
"Materials Data on C3S8 by Materials Project". United States. doi:https://doi.org/10.17188/1204509. https://www.osti.gov/servlets/purl/1204509. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1204509,
title = {Materials Data on C3S8 by Materials Project},
author = {The Materials Project},
abstractNote = {C3S8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [1,3]dithiolo[4,5-f]pentathiepine-7-thione molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one C4+ and two S+1.50- 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 bent 120 degrees geometry to one C4+ and two S+1.50- 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 trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.65 Å) and two longer (1.75 Å) C–S bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one C4+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the third S+1.50- site, S+1.50- is bonded in a water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the fourth S+1.50- site, S+1.50- is bonded in a water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the fifth S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one C4+ and one S+1.50- atom. In the sixth S+1.50- site, S+1.50- is bonded in a water-like geometry to two C4+ atoms. In the seventh S+1.50- site, S+1.50- is bonded in a water-like geometry to two C4+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1204509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}