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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-24357
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H3CSO4F3; C-F-H-O-S
OSTI Identifier:
1200051
DOI:
https://doi.org/10.17188/1200051

Citation Formats

The Materials Project. Materials Data on H3CSO4F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200051.
The Materials Project. Materials Data on H3CSO4F3 by Materials Project. United States. doi:https://doi.org/10.17188/1200051
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1200051,
title = {Materials Data on H3CSO4F3 by Materials Project},
author = {The 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}
}