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Title: Materials Data on FeC7(O2F)2 by Materials Project

Abstract

Fe(CO)4C(CF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen fluoromethane molecules, eight methane molecules, and eight Fe(CO)4 clusters. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four C1+ atoms. There is one shorter (1.80 Å) and three longer (1.82 Å) Fe–C bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2-more » is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four C1+ atoms. There is one shorter (1.80 Å) and three longer (1.82 Å) Fe–C bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202981
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; FeC7(O2F)2; C-F-Fe-O
OSTI Identifier:
1746303
DOI:
https://doi.org/10.17188/1746303

Citation Formats

The Materials Project. Materials Data on FeC7(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746303.
The Materials Project. Materials Data on FeC7(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746303
The Materials Project. 2020. "Materials Data on FeC7(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746303. https://www.osti.gov/servlets/purl/1746303. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1746303,
title = {Materials Data on FeC7(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe(CO)4C(CF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen fluoromethane molecules, eight methane molecules, and eight Fe(CO)4 clusters. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four C1+ atoms. There is one shorter (1.80 Å) and three longer (1.82 Å) Fe–C bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four C1+ atoms. There is one shorter (1.80 Å) and three longer (1.82 Å) Fe–C bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.},
doi = {10.17188/1746303},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}