U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on C3S4 by Materials Project
Abstract
C3S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 3h,7h-1,2,4,5,6,8-hexathia-s-indacene-3,7-dithione molecules and four C3S4 clusters. In each C3S4 cluster, there are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) C–S bond length. In the second C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.77 Å. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) C–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+2.67+ and one S2- atom. The S–S bond length is 2.07 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded in a single-bondmore »
- Publication Date:
- Other Number(s):
- mp-1203337
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-S; C3S4; crystal structure
- OSTI Identifier:
- 1681601
- DOI:
- https://doi.org/10.17188/1681601
Citation Formats
Materials Data on C3S4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681601.
Materials Data on C3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1681601
2020.
"Materials Data on C3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1681601. https://www.osti.gov/servlets/purl/1681601. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1681601,
title = {Materials Data on C3S4 by Materials Project},
abstractNote = {C3S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 3h,7h-1,2,4,5,6,8-hexathia-s-indacene-3,7-dithione molecules and four C3S4 clusters. In each C3S4 cluster, there are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) C–S bond length. In the second C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.77 Å. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) C–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+2.67+ and one S2- atom. The S–S bond length is 2.07 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C+2.67+ atom.},
doi = {10.17188/1681601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}