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Title: Materials Data on C2S(OF)4 by Materials Project

Abstract

CF3FS(O2)OCO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four FS(O2)OCO clusters. In each FS(O2)OCO cluster, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.36 Å) C–O bond length. The C–F bond length is 1.34 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.68 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555888
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; C2S(OF)4; C-F-O-S
OSTI Identifier:
1269043
DOI:
10.17188/1269043

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on C2S(OF)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269043.
Persson, Kristin, & Project, Materials. Materials Data on C2S(OF)4 by Materials Project. United States. doi:10.17188/1269043.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on C2S(OF)4 by Materials Project". United States. doi:10.17188/1269043. https://www.osti.gov/servlets/purl/1269043. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269043,
title = {Materials Data on C2S(OF)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CF3FS(O2)OCO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four FS(O2)OCO clusters. In each FS(O2)OCO cluster, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.36 Å) C–O bond length. The C–F bond length is 1.34 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.68 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1269043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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