Materials Data on LiB6S4(Cl3O4)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678674· OSTI ID:1678674

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1678674
• Report Number(s): mp-1196966
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cl-Li-O-S
LiB6S4(Cl3O4)2
crystal structure