Materials Data on Cu4H3C2N5 by Materials Project

doi:10.17188/1272759

Title: Materials Data on Cu4H3C2N5 by Materials Project

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Abstract

Cu4C2N5H3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three N3- atoms. There are two shorter (1.91 Å) and one longer (2.58 Å) Cu–N bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3Cmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-601817

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; Cu4H3C2N5; C-Cu-H-N

OSTI Identifier:: 1272759

DOI:: https://doi.org/10.17188/1272759

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                    The Materials Project. Materials Data on Cu4H3C2N5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272759.

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                    The Materials Project. Materials Data on Cu4H3C2N5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272759

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                    The Materials Project. 2020.  
"Materials Data on Cu4H3C2N5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272759.  https://www.osti.gov/servlets/purl/1272759. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1272759,

  title        = {Materials Data on Cu4H3C2N5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu4C2N5H3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three N3- atoms. There are two shorter (1.91 Å) and one longer (2.58 Å) Cu–N bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Cu1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. In the fifth N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. H1+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1272759},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272759

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