U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H5CSO5F3 by Materials Project
Abstract
CF3H5SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four H5SO5 clusters. In each H5SO5 cluster, there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- ismore »
- Publication Date:
- Other Number(s):
- mp-706514
- 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; H5CSO5F3; crystal structure
- OSTI Identifier:
- 1286198
- DOI:
- https://doi.org/10.17188/1286198
Citation Formats
Materials Data on H5CSO5F3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286198.
Materials Data on H5CSO5F3 by Materials Project. United States. doi:https://doi.org/10.17188/1286198
2020.
"Materials Data on H5CSO5F3 by Materials Project". United States. doi:https://doi.org/10.17188/1286198. https://www.osti.gov/servlets/purl/1286198. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286198,
title = {Materials Data on H5CSO5F3 by Materials Project},
abstractNote = {CF3H5SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four H5SO5 clusters. In each H5SO5 cluster, there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S4+ atom.},
doi = {10.17188/1286198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}