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Title: Materials Data on Fe2C9O7F4 by Materials Project

Abstract

(Fe(CO)3)2CO(CF2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, four formaldehyde molecules, and eight Fe(CO)3 clusters. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ 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 second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded inmore » a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-629080
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; Fe2C9O7F4; C-F-Fe-O
OSTI Identifier:
1278954
DOI:
10.17188/1278954

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe2C9O7F4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278954.
Persson, Kristin, & Project, Materials. Materials Data on Fe2C9O7F4 by Materials Project. United States. doi:10.17188/1278954.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe2C9O7F4 by Materials Project". United States. doi:10.17188/1278954. https://www.osti.gov/servlets/purl/1278954. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278954,
title = {Materials Data on Fe2C9O7F4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(Fe(CO)3)2CO(CF2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, four formaldehyde molecules, and eight Fe(CO)3 clusters. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ 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 second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ 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 C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.},
doi = {10.17188/1278954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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