Materials Data on Cu(BrN3)2 by Materials Project

doi:10.17188/1729171

Title: Materials Data on Cu(BrN3)2 by Materials Project

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Abstract

CuN6(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuN6 ribbons oriented in the (0, 0, 1) direction. In each CuN6 ribbon, Cu2+ is bonded in a linear geometry to two equivalent N2- atoms. Both Cu–N bond lengths are 1.83 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one Cu2+ and four equivalent N2- atoms. All N–N bond lengths are 1.65 Å. In the second N2- site, N2- is bonded in a 4-coordinate geometry to four N2- atoms. Both N–N bond lengths are 1.83 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1181522

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; Cu(BrN3)2; Br-Cu-N

OSTI Identifier:: 1729171

DOI:: https://doi.org/10.17188/1729171

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                    The Materials Project. Materials Data on Cu(BrN3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729171.

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                    The Materials Project. Materials Data on Cu(BrN3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729171

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                    The Materials Project. 2020.  
"Materials Data on Cu(BrN3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729171.  https://www.osti.gov/servlets/purl/1729171. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1729171,

  title        = {Materials Data on Cu(BrN3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuN6(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuN6 ribbons oriented in the (0, 0, 1) direction. In each CuN6 ribbon, Cu2+ is bonded in a linear geometry to two equivalent N2- atoms. Both Cu–N bond lengths are 1.83 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one Cu2+ and four equivalent N2- atoms. All N–N bond lengths are 1.65 Å. In the second N2- site, N2- is bonded in a 4-coordinate geometry to four N2- atoms. Both N–N bond lengths are 1.83 Å.},

  doi          = {10.17188/1729171},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729171

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Materials Data on Cu(BrN3)2 by Materials Project

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CuN6(Br)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one CuN6 framework. In the CuN6 framework, Cu2+ is bonded in an octahedral geometry to six equivalent N2- atoms. All Cu–N bond lengths are 2.81 Å. N2- is bonded in a 5-coordinate geometry to one Cu2+ and four equivalent N2- atoms. All N–N bond lengths are 1.72 Å.
Materials Data on Cu(BrN3)2 by Materials Project

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