Materials Data on Cu2H12C4Br3N by Materials Project

doi:10.17188/1695360

Title: Materials Data on Cu2H12C4Br3N by Materials Project

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Abstract

Cu2Br3N(CH3)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two Cu2Br3 ribbons oriented in the (1, 0, 0) direction. In each Cu2Br3 ribbon, Cu1+ is bonded to four Br1- atoms to form a mixture of distorted edge and corner-sharing CuBr4 tetrahedra. There are a spread of Cu–Br bond distances ranging from 2.44–2.62 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1202278

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; Cu2H12C4Br3N; Br-C-Cu-H-N

OSTI Identifier:: 1695360

DOI:: https://doi.org/10.17188/1695360

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                    The Materials Project. Materials Data on Cu2H12C4Br3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695360.

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                    The Materials Project. Materials Data on Cu2H12C4Br3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1695360

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                    The Materials Project. 2020.  
"Materials Data on Cu2H12C4Br3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1695360.  https://www.osti.gov/servlets/purl/1695360. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1695360,

  title        = {Materials Data on Cu2H12C4Br3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2Br3N(CH3)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two Cu2Br3 ribbons oriented in the (1, 0, 0) direction. In each Cu2Br3 ribbon, Cu1+ is bonded to four Br1- atoms to form a mixture of distorted edge and corner-sharing CuBr4 tetrahedra. There are a spread of Cu–Br bond distances ranging from 2.44–2.62 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms.},

  doi          = {10.17188/1695360},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1695360

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