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Title: Materials Data on Fe4Pb(CO)16 by Materials Project

Abstract

Fe4Pb(CO)16 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Fe4Pb(CO)16 clusters. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.67 Å. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.68 Å. There are a spread of Fe–C bond distances ranging from 1.78–1.81 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.65 Å. There are a spread of Fe–C bond distances ranging from 1.78–1.81 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.68 Å. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. Pb2+ is bonded in a 4-coordinate geometry to four Fe3+ atoms. There are sixteen inequivalent C+1.12+ sites. In the first C+1.12+ site, C+1.12+ ismore » 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+1.12+ site, C+1.12+ 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 third C+1.12+ site, C+1.12+ 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 fourth C+1.12+ site, C+1.12+ 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 fifth C+1.12+ site, C+1.12+ 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 sixth C+1.12+ site, C+1.12+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.12+ site, C+1.12+ 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 eighth C+1.12+ site, C+1.12+ 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 ninth C+1.12+ site, C+1.12+ 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 tenth C+1.12+ site, C+1.12+ 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 eleventh C+1.12+ site, C+1.12+ 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 twelfth C+1.12+ site, C+1.12+ 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 thirteenth C+1.12+ site, C+1.12+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.12+ site, C+1.12+ 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 fifteenth C+1.12+ site, C+1.12+ 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 sixteenth C+1.12+ site, C+1.12+ 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom.« less

Publication Date:
Other Number(s):
mp-652092
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; Fe4Pb(CO)16; C-Fe-O-Pb
OSTI Identifier:
1281124
DOI:
10.17188/1281124

Citation Formats

The Materials Project. Materials Data on Fe4Pb(CO)16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281124.
The Materials Project. Materials Data on Fe4Pb(CO)16 by Materials Project. United States. doi:10.17188/1281124.
The Materials Project. 2020. "Materials Data on Fe4Pb(CO)16 by Materials Project". United States. doi:10.17188/1281124. https://www.osti.gov/servlets/purl/1281124. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281124,
title = {Materials Data on Fe4Pb(CO)16 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4Pb(CO)16 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Fe4Pb(CO)16 clusters. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.67 Å. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.68 Å. There are a spread of Fe–C bond distances ranging from 1.78–1.81 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.65 Å. There are a spread of Fe–C bond distances ranging from 1.78–1.81 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.68 Å. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. Pb2+ is bonded in a 4-coordinate geometry to four Fe3+ atoms. There are sixteen inequivalent C+1.12+ sites. In the first C+1.12+ site, C+1.12+ 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+1.12+ site, C+1.12+ 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 third C+1.12+ site, C+1.12+ 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 fourth C+1.12+ site, C+1.12+ 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 fifth C+1.12+ site, C+1.12+ 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 sixth C+1.12+ site, C+1.12+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.12+ site, C+1.12+ 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 eighth C+1.12+ site, C+1.12+ 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 ninth C+1.12+ site, C+1.12+ 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 tenth C+1.12+ site, C+1.12+ 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 eleventh C+1.12+ site, C+1.12+ 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 twelfth C+1.12+ site, C+1.12+ 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 thirteenth C+1.12+ site, C+1.12+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.12+ site, C+1.12+ 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 fifteenth C+1.12+ site, C+1.12+ 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 sixteenth C+1.12+ site, C+1.12+ 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom.},
doi = {10.17188/1281124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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