Materials Data on Fe3PWC15BrO15 by Materials Project

doi:10.17188/1285770

Title: Materials Data on Fe3PWC15BrO15 by Materials Project

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Abstract

WFe(CO)4Fe2C6O6BrP(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four phosphine molecules, four tungsten molecules, four Fe(CO)4 clusters, and four Fe2C6O6Br clusters. In each Fe(CO)4 cluster, Fe+2.67+ is bonded in a distorted see-saw-like geometry to four C+0.80+ atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.84 Å. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-704755

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; Fe3PWC15BrO15; Br-C-Fe-O-P-W

OSTI Identifier:: 1285770

DOI:: https://doi.org/10.17188/1285770

Citation Formats


                    The Materials Project. Materials Data on Fe3PWC15BrO15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285770.

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                    The Materials Project. Materials Data on Fe3PWC15BrO15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285770

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                    The Materials Project. 2020.  
"Materials Data on Fe3PWC15BrO15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285770.  https://www.osti.gov/servlets/purl/1285770. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1285770,

  title        = {Materials Data on Fe3PWC15BrO15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WFe(CO)4Fe2C6O6BrP(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four phosphine molecules, four tungsten molecules, four Fe(CO)4 clusters, and four Fe2C6O6Br clusters. In each Fe(CO)4 cluster, Fe+2.67+ is bonded in a distorted see-saw-like geometry to four C+0.80+ atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.84 Å. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In each Fe2C6O6Br cluster, there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a distorted trigonal pyramidal geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.47 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a distorted see-saw-like geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.46 Å. There are six inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Br1- is bonded in a 3-coordinate geometry to two Fe+2.67+ atoms.},

  doi          = {10.17188/1285770},

  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/10.17188/1285770

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