Materials Data on LiS4 by Materials Project
LiS4 is alpha Po-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiS4 cluster. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two S+0.25- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six S+0.25- atoms. There are a spread of Li–S bond distances ranging from 2.41–3.19 Å. There are eight inequivalent S+0.25- sites. In the first S+0.25- site, S+0.25- is bonded in a 3-coordinate geometry to two Li1+ and one S+0.25- atom. The S–S bond length is 2.07 Å. In the second S+0.25- site, S+0.25- is bonded in a distorted single-bond geometry to one Li1+ and one S+0.25- atom. In the third S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to one S+0.25- atom. The S–S bond length is 2.09 Å. In the fourth S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to one Li1+ and two S+0.25- atoms. The S–S bond length is 2.09 Å. In the fifth S+0.25- site, S+0.25- is bonded in a water-like geometry to two S+0.25- atoms. The S–S bond length is 2.08 Å. In the sixth S+0.25- site, S+0.25- is bonded in a 3-coordinate geometry to one Li1+ and two S+0.25- atoms. The S–S bond length is 2.05 Å. In the seventh S+0.25- site, S+0.25- is bonded in a 3-coordinate geometry to one Li1+ and two S+0.25- atoms. The S–S bond length is 2.08 Å. In the eighth S+0.25- site, S+0.25- is bonded in a 3-coordinate geometry to two Li1+ and one S+0.25- 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:
- 1317053
- Report Number(s):
- mp-995393
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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