DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mn2Fe3Sn2(CO)19 by Materials Project

Abstract

(Mn(CO)5)2(Fe(CO)3)3(Sn)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 7440-31-5 molecules, twelve Fe(CO)3 clusters, and eight Mn(CO)5 clusters. In four of the Fe(CO)3 clusters, Fe+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.05+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.79 Å. There are three inequivalent C+1.05+ sites. In the first C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In eight of the Fe(CO)3 clusters,more » Fe+2.67+ is bonded in a 3-coordinate geometry to three C+1.05+ atoms. There is two shorter (1.76 Å) and one longer (1.78 Å) Fe–C bond length. There are three inequivalent C+1.05+ sites. In the first C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.05+ atoms. There are a spread of Mn–C bond distances ranging from 1.84–1.87 Å. There are five inequivalent C+1.05+ sites. In the first C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-704255
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; Mn2Fe3Sn2(CO)19; C-Fe-Mn-O-Sn
OSTI Identifier:
1285705
DOI:
https://doi.org/10.17188/1285705

Citation Formats

The Materials Project. Materials Data on Mn2Fe3Sn2(CO)19 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1285705.
The Materials Project. Materials Data on Mn2Fe3Sn2(CO)19 by Materials Project. United States. doi:https://doi.org/10.17188/1285705
The Materials Project. 2017. "Materials Data on Mn2Fe3Sn2(CO)19 by Materials Project". United States. doi:https://doi.org/10.17188/1285705. https://www.osti.gov/servlets/purl/1285705. Pub date:Tue Jun 20 00:00:00 EDT 2017
@article{osti_1285705,
title = {Materials Data on Mn2Fe3Sn2(CO)19 by Materials Project},
author = {The Materials Project},
abstractNote = {(Mn(CO)5)2(Fe(CO)3)3(Sn)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 7440-31-5 molecules, twelve Fe(CO)3 clusters, and eight Mn(CO)5 clusters. In four of the Fe(CO)3 clusters, Fe+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.05+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.79 Å. There are three inequivalent C+1.05+ sites. In the first C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In eight of the Fe(CO)3 clusters, Fe+2.67+ is bonded in a 3-coordinate geometry to three C+1.05+ atoms. There is two shorter (1.76 Å) and one longer (1.78 Å) Fe–C bond length. There are three inequivalent C+1.05+ sites. In the first C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.05+ atoms. There are a spread of Mn–C bond distances ranging from 1.84–1.87 Å. There are five inequivalent C+1.05+ sites. In the first C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom.},
doi = {10.17188/1285705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}