Materials Data on CuC32(NF2)8 by Materials Project

doi:10.17188/1733455

Title: Materials Data on CuC32(NF2)8 by Materials Project

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Abstract

Cu(CN)8(C)8(CF)16 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen fluoromethane molecules, eight methane molecules, and one Cu(CN)8 cluster. In the Cu(CN)8 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. All Cu–N bond lengths are 1.97 Å. There are four inequivalent C+1.19+ sites. In the first C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. In the second C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the third C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.38 Å) C–N bond length. In the fourth C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planarmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1198330

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; CuC32(NF2)8; C-Cu-F-N

OSTI Identifier:: 1733455

DOI:: https://doi.org/10.17188/1733455

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                    The Materials Project. Materials Data on CuC32(NF2)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733455.

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                    The Materials Project. Materials Data on CuC32(NF2)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733455

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                    The Materials Project. 2020.  
"Materials Data on CuC32(NF2)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733455.  https://www.osti.gov/servlets/purl/1733455. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1733455,

  title        = {Materials Data on CuC32(NF2)8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu(CN)8(C)8(CF)16 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen fluoromethane molecules, eight methane molecules, and one Cu(CN)8 cluster. In the Cu(CN)8 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. All Cu–N bond lengths are 1.97 Å. There are four inequivalent C+1.19+ sites. In the first C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. In the second C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the third C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.38 Å) C–N bond length. In the fourth C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Cu2+ and two C+1.19+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Cu2+ and two C+1.19+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.19+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.19+ atoms.},

  doi          = {10.17188/1733455},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1733455

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