Materials Data on CuB2(CN)8 by Materials Project

doi:10.17188/1274482

Title: Materials Data on CuB2(CN)8 by Materials Project

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Abstract

(B)2Cu(CN)6(CN)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four boron molecules, four hydrogen cyanide molecules, and two Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (1.98 Å) and two longer (2.45 Å) Cu–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-568532

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; CuB2(CN)8; B-C-Cu-N

OSTI Identifier:: 1274482

DOI:: https://doi.org/10.17188/1274482

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                    The Materials Project. Materials Data on CuB2(CN)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274482.

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                    The Materials Project. Materials Data on CuB2(CN)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274482

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                    The Materials Project. 2020.  
"Materials Data on CuB2(CN)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274482.  https://www.osti.gov/servlets/purl/1274482. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1274482,

  title        = {Materials Data on CuB2(CN)8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(B)2Cu(CN)6(CN)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four boron molecules, four hydrogen cyanide molecules, and two Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (1.98 Å) and two longer (2.45 Å) Cu–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C2+ atom.},

  doi          = {10.17188/1274482},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274482

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