Materials Data on CdH8C4(BrN4)2 by Materials Project

doi:10.17188/1728852

Title: Materials Data on CdH8C4(BrN4)2 by Materials Project

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Abstract

CdC4H8(N4Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CdC4H8(N4Br)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent N3- and four equivalent Br1- atoms to form edge-sharing CdBr4N2 octahedra. Both Cd–N bond lengths are 2.33 Å. There are two shorter (2.85 Å) and two longer (2.90 Å) Cd–Br bond lengths. 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 (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planarmore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1204632

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Br-C-Cd-H-N; CdH8C4(BrN4)2; crystal structure

OSTI Identifier:: 1728852

DOI:: https://doi.org/10.17188/1728852

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                    Materials Data on CdH8C4(BrN4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728852.

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                    Materials Data on CdH8C4(BrN4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728852

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                    2019.  
"Materials Data on CdH8C4(BrN4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728852.  https://www.osti.gov/servlets/purl/1728852. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1728852,

  title        = {Materials Data on CdH8C4(BrN4)2 by Materials Project},

  
  abstractNote = {CdC4H8(N4Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CdC4H8(N4Br)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent N3- and four equivalent Br1- atoms to form edge-sharing CdBr4N2 octahedra. Both Cd–N bond lengths are 2.33 Å. There are two shorter (2.85 Å) and two longer (2.90 Å) Cd–Br bond lengths. 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 (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.},

  doi          = {10.17188/1728852},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1728852

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