Materials Data on H3CS by Materials Project
CH3S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethyl disulfide molecules. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. In the second C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. There are six inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the sixth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- 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:
- 1270721
- Report Number(s):
- mp-559204
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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