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Title: Materials Data on Fe2C9(O4F)2 by Materials Project

Abstract

(Fe(CO)3)2(CO)2CF2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two difluoromethane molecules, four formaldehyde molecules, and four Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one 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 1.16 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 1.16 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 two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one 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 1.16 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 1.16 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:
Publication Date:
Other Number(s):
mp-704688
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; Fe2C9(O4F)2; C-F-Fe-O
OSTI Identifier:
1285761
DOI:
https://doi.org/10.17188/1285761

Citation Formats

The Materials Project. Materials Data on Fe2C9(O4F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285761.
The Materials Project. Materials Data on Fe2C9(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285761
The Materials Project. 2020. "Materials Data on Fe2C9(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285761. https://www.osti.gov/servlets/purl/1285761. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285761,
title = {Materials Data on Fe2C9(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(Fe(CO)3)2(CO)2CF2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two difluoromethane molecules, four formaldehyde molecules, and four Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one 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 1.16 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 1.16 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 two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one 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 1.16 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 1.16 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 = {10.17188/1285761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}