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Title: Materials Data on CrFe4P2(CO)18 by Materials Project

Abstract

CrCO2Fe(CO)2(Fe(CO)3)2Fe(CO)4(P)2(CO)3C2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ethanol molecules, twelve formaldehyde molecules, eight phosphine molecules, four schembl3713125 molecules, four CrCO2 clusters, eight Fe(CO)3 clusters, and four Fe(CO)4 clusters. In each CrCO2 cluster, Cr6+ is bonded in a distorted single-bond geometry to one C+0.44+ and one O2- atom. The Cr–C bond length is 1.93 Å. The Cr–O bond length is 1.79 Å. C+0.44+ is bonded in a linear geometry to one Cr6+ 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 Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.44+ atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.81 Å. There are three inequivalent C+0.44+ sites. In the first C+0.44+ site, C+0.44+ 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+0.44+ site, C+0.44+ is bonded inmore » a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.44+ site, C+0.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.44+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+0.44+ sites. In the first C+0.44+ site, C+0.44+ 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+0.44+ site, C+0.44+ 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 third C+0.44+ site, C+0.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In each Fe(CO)4 cluster, Fe3+ is bonded in a distorted see-saw-like geometry to four C+0.44+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.82 Å. There are four inequivalent C+0.44+ sites. In the first C+0.44+ site, C+0.44+ 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+0.44+ site, C+0.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.44+ site, C+0.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.44+ site, C+0.44+ 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 C+0.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-704853
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; CrFe4P2(CO)18; C-Cr-Fe-O-P
OSTI Identifier:
1285782
DOI:
10.17188/1285782

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CrFe4P2(CO)18 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1285782.
Persson, Kristin, & Project, Materials. Materials Data on CrFe4P2(CO)18 by Materials Project. United States. doi:10.17188/1285782.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CrFe4P2(CO)18 by Materials Project". United States. doi:10.17188/1285782. https://www.osti.gov/servlets/purl/1285782. Pub date:Fri Jun 23 00:00:00 EDT 2017
@article{osti_1285782,
title = {Materials Data on CrFe4P2(CO)18 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CrCO2Fe(CO)2(Fe(CO)3)2Fe(CO)4(P)2(CO)3C2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ethanol molecules, twelve formaldehyde molecules, eight phosphine molecules, four schembl3713125 molecules, four CrCO2 clusters, eight Fe(CO)3 clusters, and four Fe(CO)4 clusters. In each CrCO2 cluster, Cr6+ is bonded in a distorted single-bond geometry to one C+0.44+ and one O2- atom. The Cr–C bond length is 1.93 Å. The Cr–O bond length is 1.79 Å. C+0.44+ is bonded in a linear geometry to one Cr6+ 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 Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.44+ atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.81 Å. There are three inequivalent C+0.44+ sites. In the first C+0.44+ site, C+0.44+ 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+0.44+ site, C+0.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.44+ site, C+0.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.44+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+0.44+ sites. In the first C+0.44+ site, C+0.44+ 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+0.44+ site, C+0.44+ 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 third C+0.44+ site, C+0.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In each Fe(CO)4 cluster, Fe3+ is bonded in a distorted see-saw-like geometry to four C+0.44+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.82 Å. There are four inequivalent C+0.44+ sites. In the first C+0.44+ site, C+0.44+ 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+0.44+ site, C+0.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.44+ site, C+0.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.44+ site, C+0.44+ 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 C+0.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.44+ atom.},
doi = {10.17188/1285782},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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