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Title: Materials Data on C68OF20 by Materials Project

Abstract

(CF3)4C64OF8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight fluoroform molecules and two C64OF8 clusters. In each C64OF8 cluster, there are sixty-four inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.53–1.56 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. Theremore » is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the tenth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the eleventh C site, C is bonded in a water-like geometry to one C and two F atoms. The C–C bond length is 1.56 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the fifteenth C site, C is bonded in a distorted single-bond geometry to two C and one O atom. There is one shorter (1.49 Å) and one longer (1.50 Å) C–C bond length. The C–O bond length is 1.45 Å. In the sixteenth C site, C is bonded in a tetrahedral geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.52–1.57 Å. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.38–1.50 Å. In the twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.36 Å. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.38–1.54 Å. In the twenty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.38 Å) and one longer (1.44 Å) C–C bond length. In the twenty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the twenty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the twenty-fifth C site, C is bonded in a water-like geometry to one C and two F atoms. The C–C bond length is 1.57 Å. Both C–F bond lengths are 1.37 Å. In the twenty-sixth C site, C is bonded in a water-like geometry to one C and two F atoms. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the twenty-seventh C site, C is bonded in a tetrahedral geometry to four C atoms. There is one shorter (1.52 Å) and two longer (1.55 Å) C–C bond length. In the twenty-eighth C site, C is bonded in a distorted single-bond geometry to two C and one O atom. The C–C bond length is 1.50 Å. The C–O bond length is 1.42 Å. In the twenty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the thirtieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the thirty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the thirty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the thirty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.36 Å. In the thirty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the thirty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the thirty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the fortieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the forty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the forty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the forty-third C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the forty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) C–C bond length. In the forty-fifth C site, C is bonded in a water-like geometry to one C and two F atoms. Both C–F bond lengths are 1.37 Å. In the forty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. In the forty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the forty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) C–C bond length. In the forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fiftieth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.54 Å. In the fifty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-second C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-third C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the fifty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the fifty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-second C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-third C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. O is bonded in a 2-coordinate geometry to two C atoms. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom. In the seventh F site, F is bonded in a single-bond geometry to one C atom. In the eighth F site, F is bonded in a single-bond geometry to one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-645279
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; C68OF20; C-F-O
OSTI Identifier:
1280519
DOI:
https://doi.org/10.17188/1280519

Citation Formats

The Materials Project. Materials Data on C68OF20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280519.
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The Materials Project. Materials Data on C68OF20 by Materials Project. United States. doi:https://doi.org/10.17188/1280519
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The Materials Project. 2020. "Materials Data on C68OF20 by Materials Project". United States. doi:https://doi.org/10.17188/1280519. https://www.osti.gov/servlets/purl/1280519. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1280519,
title = {Materials Data on C68OF20 by Materials Project},
author = {The Materials Project},
abstractNote = {(CF3)4C64OF8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight fluoroform molecules and two C64OF8 clusters. In each C64OF8 cluster, there are sixty-four inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.53–1.56 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the tenth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the eleventh C site, C is bonded in a water-like geometry to one C and two F atoms. The C–C bond length is 1.56 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the fifteenth C site, C is bonded in a distorted single-bond geometry to two C and one O atom. There is one shorter (1.49 Å) and one longer (1.50 Å) C–C bond length. The C–O bond length is 1.45 Å. In the sixteenth C site, C is bonded in a tetrahedral geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.52–1.57 Å. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.38–1.50 Å. In the twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.36 Å. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.38–1.54 Å. In the twenty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.38 Å) and one longer (1.44 Å) C–C bond length. In the twenty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the twenty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the twenty-fifth C site, C is bonded in a water-like geometry to one C and two F atoms. The C–C bond length is 1.57 Å. Both C–F bond lengths are 1.37 Å. In the twenty-sixth C site, C is bonded in a water-like geometry to one C and two F atoms. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the twenty-seventh C site, C is bonded in a tetrahedral geometry to four C atoms. There is one shorter (1.52 Å) and two longer (1.55 Å) C–C bond length. In the twenty-eighth C site, C is bonded in a distorted single-bond geometry to two C and one O atom. The C–C bond length is 1.50 Å. The C–O bond length is 1.42 Å. In the twenty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the thirtieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the thirty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the thirty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the thirty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.36 Å. In the thirty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the thirty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the thirty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the fortieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the forty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the forty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the forty-third C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the forty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) C–C bond length. In the forty-fifth C site, C is bonded in a water-like geometry to one C and two F atoms. Both C–F bond lengths are 1.37 Å. In the forty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. In the forty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the forty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) C–C bond length. In the forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fiftieth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.54 Å. In the fifty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-second C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-third C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the fifty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the fifty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-second C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-third C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. O is bonded in a 2-coordinate geometry to two C atoms. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom. In the seventh F site, F is bonded in a single-bond geometry to one C atom. In the eighth F site, F is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1280519},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1280519
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