Materials Data on Fe3C8(Br2N)8 by Materials Project

doi:10.17188/1280805

Title: Materials Data on Fe3C8(Br2N)8 by Materials Project

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Abstract

(FeBr4)2FeC6(NBr)6(BrCN)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cyanogen bromide molecules, two tetrabromoiron molecules, and one FeC6(NBr)6 cluster. In the FeC6(NBr)6 cluster, Fe+2.67+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Fe–N bond distances ranging from 1.93–1.95 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-648167

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; Fe3C8(Br2N)8; Br-C-Fe-N

OSTI Identifier:: 1280805

DOI:: https://doi.org/10.17188/1280805

Citation Formats


                    The Materials Project. Materials Data on Fe3C8(Br2N)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280805.

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                    The Materials Project. Materials Data on Fe3C8(Br2N)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280805

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                    The Materials Project. 2020.  
"Materials Data on Fe3C8(Br2N)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280805.  https://www.osti.gov/servlets/purl/1280805. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1280805,

  title        = {Materials Data on Fe3C8(Br2N)8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(FeBr4)2FeC6(NBr)6(BrCN)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cyanogen bromide molecules, two tetrabromoiron molecules, and one FeC6(NBr)6 cluster. In the FeC6(NBr)6 cluster, Fe+2.67+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Fe–N bond distances ranging from 1.93–1.95 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1280805},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1280805

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