Materials Data on LiS4 by Materials Project
Abstract
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 inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-995393
- 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; LiS4; Li-S
- OSTI Identifier:
- 1317053
- DOI:
- https://doi.org/10.17188/1317053
Citation Formats
The Materials Project. Materials Data on LiS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317053.
The Materials Project. Materials Data on LiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1317053
The Materials Project. 2020.
"Materials Data on LiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1317053. https://www.osti.gov/servlets/purl/1317053. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1317053,
title = {Materials Data on LiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1317053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}