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Title: Materials Data on LiC4OF9 by Materials Project

Abstract

LiC4OF9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four LiC4OF9 clusters. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are a spread of Li–F bond distances ranging from 2.23–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.29–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are a spread of Li–F bond distances ranging from 2.19–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are one shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.27–2.64 Å.more » There are sixteen inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. In the third C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the sixth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the seventh C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the eighth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the ninth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the tenth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.39 Å. In the eleventh C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the twelfth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. In the thirteenth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the fourteenth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fifteenth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the sixteenth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C+2.50+ atom. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one C+2.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one C+2.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one C+2.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one C+2.50+ atom. In the fourteenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one C+2.50+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Li1+ and one C+2.50+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C+2.50+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one C+2.50+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Li1+ and one C+2.50+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one C+2.50+ atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirty-first F1- site, F1- is bonded in a single-bond geometry to one Li1+ and one C+2.50+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirty-fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one C+2.50+ atom. In the thirty-sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204247
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; LiC4OF9; C-F-Li-O
OSTI Identifier:
1683957
DOI:
https://doi.org/10.17188/1683957

Citation Formats

The Materials Project. Materials Data on LiC4OF9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683957.
The Materials Project. Materials Data on LiC4OF9 by Materials Project. United States. doi:https://doi.org/10.17188/1683957
The Materials Project. 2019. "Materials Data on LiC4OF9 by Materials Project". United States. doi:https://doi.org/10.17188/1683957. https://www.osti.gov/servlets/purl/1683957. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1683957,
title = {Materials Data on LiC4OF9 by Materials Project},
author = {The Materials Project},
abstractNote = {LiC4OF9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four LiC4OF9 clusters. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are a spread of Li–F bond distances ranging from 2.23–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.29–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are a spread of Li–F bond distances ranging from 2.19–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are one shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.27–2.64 Å. There are sixteen inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. In the third C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the sixth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the seventh C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the eighth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the ninth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the tenth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.39 Å. In the eleventh C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the twelfth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. In the thirteenth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the fourteenth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fifteenth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the sixteenth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C+2.50+ atom. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one C+2.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one C+2.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one C+2.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one C+2.50+ atom. In the fourteenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one C+2.50+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Li1+ and one C+2.50+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C+2.50+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one C+2.50+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Li1+ and one C+2.50+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one C+2.50+ atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirty-first F1- site, F1- is bonded in a single-bond geometry to one Li1+ and one C+2.50+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirty-fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one C+2.50+ atom. In the thirty-sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom.},
doi = {10.17188/1683957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}