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Title: Materials Data on C4O5F6 by Materials Project

Abstract

CF3OC(O)OC(O)OCF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl18297738 molecules. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.37 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.20–1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometrymore » to one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-556192
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; C4O5F6; C-F-O
OSTI Identifier:
1269219
DOI:
10.17188/1269219

Citation Formats

The Materials Project. Materials Data on C4O5F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269219.
The Materials Project. Materials Data on C4O5F6 by Materials Project. United States. doi:10.17188/1269219.
The Materials Project. 2020. "Materials Data on C4O5F6 by Materials Project". United States. doi:10.17188/1269219. https://www.osti.gov/servlets/purl/1269219. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1269219,
title = {Materials Data on C4O5F6 by Materials Project},
author = {The Materials Project},
abstractNote = {CF3OC(O)OC(O)OCF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl18297738 molecules. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.37 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.20–1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1269219},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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