Materials Data on LiB6S4(Cl3O4)2 by Materials Project
Abstract
Li(SO2)4(BCl)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve chloroborane molecules and one Li(SO2)4 cluster. In the Li(SO2)4 cluster, Li1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. There are four inequivalent S+0.75+ sites. In the first S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one S+0.75+ atom. In the second O2- site, O2- is bonded in a bent 150more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196966
- 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; LiB6S4(Cl3O4)2; B-Cl-Li-O-S
- OSTI Identifier:
- 1678674
- DOI:
- https://doi.org/10.17188/1678674
Citation Formats
The Materials Project. Materials Data on LiB6S4(Cl3O4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1678674.
The Materials Project. Materials Data on LiB6S4(Cl3O4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1678674
The Materials Project. 2020.
"Materials Data on LiB6S4(Cl3O4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1678674. https://www.osti.gov/servlets/purl/1678674. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1678674,
title = {Materials Data on LiB6S4(Cl3O4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(SO2)4(BCl)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve chloroborane molecules and one Li(SO2)4 cluster. In the Li(SO2)4 cluster, Li1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. There are four inequivalent S+0.75+ sites. In the first S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one S+0.75+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S+0.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S+0.75+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S+0.75+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S+0.75+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom.},
doi = {10.17188/1678674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}