Materials Data on H8C2BrN by Materials Project

doi:10.17188/1291122

Title: Materials Data on H8C2BrN by Materials Project

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Abstract

C2NH8Br crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four C2NH8Br ribbons oriented in the (0, 1, 0) direction. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-758655

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; H8C2BrN; Br-C-H-N

OSTI Identifier:: 1291122

DOI:: https://doi.org/10.17188/1291122

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                    The Materials Project. Materials Data on H8C2BrN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291122.

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                    The Materials Project. Materials Data on H8C2BrN by Materials Project.  United States.  doi:https://doi.org/10.17188/1291122

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                    The Materials Project. 2020.  
"Materials Data on H8C2BrN by Materials Project".  United States.  doi:https://doi.org/10.17188/1291122.  https://www.osti.gov/servlets/purl/1291122. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1291122,

  title        = {Materials Data on H8C2BrN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C2NH8Br crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four C2NH8Br ribbons oriented in the (0, 1, 0) direction. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.29 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.28 Å. Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms.},

  doi          = {10.17188/1291122},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291122

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