Materials Data on HgC4Br3N by Materials Project

doi:10.17188/1676069

Title: Materials Data on HgC4Br3N by Materials Project

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Abstract

HgBr2C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C4NBr clusters and two HgBr2 ribbons oriented in the (1, 0, 0) direction. In two of the C4NBr clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–C bond length is 1.26 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.30 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.27 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In two of the C4NBr clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted bent 150 degrees geometry to one C1+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201440

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; HgC4Br3N; Br-C-Hg-N

OSTI Identifier:: 1676069

DOI:: https://doi.org/10.17188/1676069

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                    The Materials Project. Materials Data on HgC4Br3N by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676069.

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                    The Materials Project. Materials Data on HgC4Br3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1676069

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                    The Materials Project. 2019.  
"Materials Data on HgC4Br3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1676069.  https://www.osti.gov/servlets/purl/1676069. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676069,

  title        = {Materials Data on HgC4Br3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgBr2C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C4NBr clusters and two HgBr2 ribbons oriented in the (1, 0, 0) direction. In two of the C4NBr clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–C bond length is 1.26 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.30 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.27 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In two of the C4NBr clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted bent 150 degrees geometry to one C1+ and one Br1- atom. The C–C bond length is 1.27 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.33 Å. The C–N bond length is 1.19 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.28 Å. In the fourth C1+ site, C1+ is bonded in a distorted bent 150 degrees geometry to two C1+ atoms. N3- is bonded in a single-bond geometry to one C1+ atom. Br1- is bonded in a distorted single-bond geometry to one C1+ atom. In each HgBr2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.44–3.38 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.43–3.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms.},

  doi          = {10.17188/1676069},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676069

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