U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Si2BH18C31SO3F23 by Materials Project
Abstract
B(C)4(CH3)6Si2SO3(CF)20CF3 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two boron molecules, two fluoroform molecules, forty fluoromethane molecules, eight methane molecules, twelve methane molecules, and two Si2SO3 clusters. In each Si2SO3 cluster, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.84 Å. In the second Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.85 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.43 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
- Publication Date:
- Other Number(s):
- mp-1205251
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-C-F-H-O-S-Si; Si2BH18C31SO3F23; crystal structure
- OSTI Identifier:
- 1699075
- DOI:
- https://doi.org/10.17188/1699075
Citation Formats
Materials Data on Si2BH18C31SO3F23 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699075.
Materials Data on Si2BH18C31SO3F23 by Materials Project. United States. doi:https://doi.org/10.17188/1699075
2020.
"Materials Data on Si2BH18C31SO3F23 by Materials Project". United States. doi:https://doi.org/10.17188/1699075. https://www.osti.gov/servlets/purl/1699075. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1699075,
title = {Materials Data on Si2BH18C31SO3F23 by Materials Project},
abstractNote = {B(C)4(CH3)6Si2SO3(CF)20CF3 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two boron molecules, two fluoroform molecules, forty fluoromethane molecules, eight methane molecules, twelve methane molecules, and two Si2SO3 clusters. In each Si2SO3 cluster, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.84 Å. In the second Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.85 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.43 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1699075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}