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Title: Materials Data on MnInFe(CO)9 by Materials Project

Abstract

(In)4(Mn(CO)3)2(Mn(CO)2)2FeCO(Fe(CO)2)3(CO)19 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of eight indium molecules, thirty-eight methanol molecules, six schembl3713125 molecules, two FeCO clusters, four Mn(CO)2 clusters, and four Mn(CO)3 clusters. In each FeCO cluster, Fe3+ is bonded in a single-bond geometry to one C+1.33+ atom. The Fe–C bond length is 1.50 Å. C+1.33+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.04 Å. O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Mn(CO)2 cluster, Mn2+ is bonded in a 1-coordinate geometry to two C+1.33+ atoms. There is one shorter (1.79 Å) and one longer (1.91 Å) Mn–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 Mn2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.21 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. Inmore » the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Mn(CO)3 cluster, Mn2+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There are a spread of Mn–C bond distances ranging from 1.30–1.82 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 0.88 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 0.82 Å. There are three 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 the third 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-651406
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; MnInFe(CO)9; C-Fe-In-Mn-O
OSTI Identifier:
1281061
DOI:
10.17188/1281061

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MnInFe(CO)9 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281061.
Persson, Kristin, & Project, Materials. Materials Data on MnInFe(CO)9 by Materials Project. United States. doi:10.17188/1281061.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on MnInFe(CO)9 by Materials Project". United States. doi:10.17188/1281061. https://www.osti.gov/servlets/purl/1281061. Pub date:Wed Feb 26 00:00:00 EST 2014
@article{osti_1281061,
title = {Materials Data on MnInFe(CO)9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(In)4(Mn(CO)3)2(Mn(CO)2)2FeCO(Fe(CO)2)3(CO)19 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of eight indium molecules, thirty-eight methanol molecules, six schembl3713125 molecules, two FeCO clusters, four Mn(CO)2 clusters, and four Mn(CO)3 clusters. In each FeCO cluster, Fe3+ is bonded in a single-bond geometry to one C+1.33+ atom. The Fe–C bond length is 1.50 Å. C+1.33+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.04 Å. O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Mn(CO)2 cluster, Mn2+ is bonded in a 1-coordinate geometry to two C+1.33+ atoms. There is one shorter (1.79 Å) and one longer (1.91 Å) Mn–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 Mn2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.21 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 each Mn(CO)3 cluster, Mn2+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There are a spread of Mn–C bond distances ranging from 1.30–1.82 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 0.88 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 0.82 Å. There are three 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 the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.},
doi = {10.17188/1281061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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