U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H3CSO4F3 by Materials Project
Abstract
CF3H3SO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one H3SO4 sheet oriented in the (1, 0, 0) direction. In the H3SO4 sheet, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry tomore »
- Publication Date:
- Other Number(s):
- mp-24357
- 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; C-F-H-O-S; H3CSO4F3; crystal structure
- OSTI Identifier:
- 1200051
- DOI:
- https://doi.org/10.17188/1200051
Citation Formats
Materials Data on H3CSO4F3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200051.
Materials Data on H3CSO4F3 by Materials Project. United States. doi:https://doi.org/10.17188/1200051
2020.
"Materials Data on H3CSO4F3 by Materials Project". United States. doi:https://doi.org/10.17188/1200051. https://www.osti.gov/servlets/purl/1200051. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1200051,
title = {Materials Data on H3CSO4F3 by Materials Project},
abstractNote = {CF3H3SO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one H3SO4 sheet oriented in the (1, 0, 0) direction. In the H3SO4 sheet, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.},
doi = {10.17188/1200051},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}