Materials Data on C3S8 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1204509
- Report Number(s):
- mp-30078
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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