Materials Data on Fe4Pb(CO)16 by Materials Project

doi:10.17188/1281124

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

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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 »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-652092

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; Fe4Pb(CO)16; C-Fe-O-Pb

OSTI Identifier:: 1281124

DOI:: https://doi.org/10.17188/1281124

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                    The Materials Project. Materials Data on Fe4Pb(CO)16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281124.

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                    The Materials Project. Materials Data on Fe4Pb(CO)16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281124

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                    The Materials Project. 2020.  
"Materials Data on Fe4Pb(CO)16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281124.  https://www.osti.gov/servlets/purl/1281124. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@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         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281124

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