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Title: Materials Data on FeB6(CO)4 by Materials Project

Abstract

(B)6Fe(CO)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of forty-eight boron molecules and eight Fe(CO)4 clusters. In each Fe(CO)4 cluster, Fe3+ is bonded in a see-saw-like geometry to four C+3.25- atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. There are four inequivalent C+3.25- sites. In the first C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+3.25- site, C+3.25- is bonded in a linear 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+3.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the thirdmore » O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196576
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; FeB6(CO)4; B-C-Fe-O
OSTI Identifier:
1680395
DOI:
https://doi.org/10.17188/1680395

Citation Formats

The Materials Project. Materials Data on FeB6(CO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680395.
The Materials Project. Materials Data on FeB6(CO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1680395
The Materials Project. 2020. "Materials Data on FeB6(CO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1680395. https://www.osti.gov/servlets/purl/1680395. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1680395,
title = {Materials Data on FeB6(CO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {(B)6Fe(CO)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of forty-eight boron molecules and eight Fe(CO)4 clusters. In each Fe(CO)4 cluster, Fe3+ is bonded in a see-saw-like geometry to four C+3.25- atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. There are four inequivalent C+3.25- sites. In the first C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+3.25- site, C+3.25- is bonded in a linear 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+3.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom.},
doi = {10.17188/1680395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}