Materials Data on CuH12(C2N5)2 by Materials Project

doi:10.17188/1268414

Title: Materials Data on CuH12(C2N5)2 by Materials Project

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Abstract

CuN9N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two CuN9 ribbons oriented in the (1, 0, 0) direction. In each CuN9 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 1.99–2.80 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (1.98 Å) and two longer (2.06 Å) Cu–N bond lengths. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to one Cu2+ and one N3- atom. The N–N bond length is 1.17 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Cu2+ and one N3- atom. The N–N bond length is 1.20 Å. In the fourth N3- site, N3- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-600207

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; CuH12(C2N5)2; C-Cu-H-N

OSTI Identifier:: 1268414

DOI:: https://doi.org/10.17188/1268414

Citation Formats


                    The Materials Project. Materials Data on CuH12(C2N5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268414.

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                    The Materials Project. Materials Data on CuH12(C2N5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268414

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                    The Materials Project. 2020.  
"Materials Data on CuH12(C2N5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268414.  https://www.osti.gov/servlets/purl/1268414. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268414,

  title        = {Materials Data on CuH12(C2N5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuN9N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two CuN9 ribbons oriented in the (1, 0, 0) direction. In each CuN9 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 1.99–2.80 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (1.98 Å) and two longer (2.06 Å) Cu–N bond lengths. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to one Cu2+ and one N3- atom. The N–N bond length is 1.17 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Cu2+ and one N3- atom. The N–N bond length is 1.20 Å. In the fourth N3- site, N3- is bonded in a linear geometry to two N3- atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Cu2+ and one N3- atom. The N–N bond length is 1.21 Å. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one Cu2+ and one N3- atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to one N3- atom. In the eighth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.16 Å. In the ninth N3- site, N3- is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1268414},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1268414

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