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Title: 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 » 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.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1286198
Report Number(s):
mp-706514
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; H5CSO5F3; C-F-H-O-S

Citation Formats

The Materials Project. Materials Data on H5CSO5F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286198.
The Materials Project. Materials Data on H5CSO5F3 by Materials Project. United States. https://doi.org/10.17188/1286198
The Materials Project. 2020. "Materials Data on H5CSO5F3 by Materials Project". United States. https://doi.org/10.17188/1286198. https://www.osti.gov/servlets/purl/1286198.
@article{osti_1286198,
title = {Materials Data on H5CSO5F3 by Materials Project},
author = {The 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},
url = {https://www.osti.gov/biblio/1286198}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}