U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1196576
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-C-Fe-O; FeB6(CO)4; crystal structure
- OSTI Identifier:
- 1680395
- DOI:
- https://doi.org/10.17188/1680395
Citation Formats
Materials Data on FeB6(CO)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680395.
Materials Data on FeB6(CO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1680395
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},
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}
}