Materials Data on Fe3C8(Br2N)8 by Materials Project

doi:10.17188/1280805

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

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

Publication Date:: 2020-07-15

Other Number(s):: mp-648167

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

OSTI Identifier:: 1280805

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

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                    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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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)