U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaLiBS3 by Materials Project
Abstract
LiBaBS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.91 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.84 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-554076
- 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; BaLiBS3; B-Ba-Li-S
- OSTI Identifier:
- 1267725
- DOI:
- https://doi.org/10.17188/1267725
Citation Formats
The Materials Project. Materials Data on BaLiBS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267725.
The Materials Project. Materials Data on BaLiBS3 by Materials Project. United States. doi:https://doi.org/10.17188/1267725
The Materials Project. 2020.
"Materials Data on BaLiBS3 by Materials Project". United States. doi:https://doi.org/10.17188/1267725. https://www.osti.gov/servlets/purl/1267725. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267725,
title = {Materials Data on BaLiBS3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBaBS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.91 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.84 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom.},
doi = {10.17188/1267725},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}