Materials Data on FeBr4N by Materials Project

doi:10.17188/1677825

Title: Materials Data on FeBr4N by Materials Project

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Abstract

FeNBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two FeNBr4 ribbons oriented in the (1, 0, 1) direction. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.55 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one N1+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1213553

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; FeBr4N; Br-Fe-N

OSTI Identifier:: 1677825

DOI:: https://doi.org/10.17188/1677825

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                    The Materials Project. Materials Data on FeBr4N by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677825.

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                    The Materials Project. Materials Data on FeBr4N by Materials Project.  United States.  doi:https://doi.org/10.17188/1677825

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                    The Materials Project. 2019.  
"Materials Data on FeBr4N by Materials Project".  United States.  doi:https://doi.org/10.17188/1677825.  https://www.osti.gov/servlets/purl/1677825. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1677825,

  title        = {Materials Data on FeBr4N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeNBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two FeNBr4 ribbons oriented in the (1, 0, 1) direction. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.55 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one N1+ atom.},

  doi          = {10.17188/1677825},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1677825

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