Materials Data on SiBHC3NCl2 by Materials Project

doi:10.17188/1285350

Title: Materials Data on SiBHC3NCl2 by Materials Project

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Abstract

BSiC3NHCl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BSiC3NHCl2 ribbons oriented in the (0, 0, 1) direction. B3+ is bonded to two equivalent N3- and two Cl1- atoms to form edge-sharing BN2Cl2 tetrahedra. There is one shorter (1.60 Å) and one longer (1.61 Å) B–N bond length. There is one shorter (1.79 Å) and one longer (1.88 Å) B–Cl bond length. Si4+ is bonded in a 1-coordinate geometry to three C1- and one N3- atom. There is two shorter (1.91 Å) and one longer (1.97 Å) Si–C bond length. The Si–N bond length is 1.84 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 1-coordinate geometry to one Si4+ and two C1- atoms. There is one shorter (1.33 Å) and one longer (1.42 Å) C–C bond length. In the second C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.29 Å. In the third C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. N3- is bonded to two equivalent B3+, one Si4+, and one H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-698440

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; SiBHC3NCl2; B-C-Cl-H-N-Si

OSTI Identifier:: 1285350

DOI:: https://doi.org/10.17188/1285350

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                    The Materials Project. Materials Data on SiBHC3NCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285350.

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                    The Materials Project. Materials Data on SiBHC3NCl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285350

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                    The Materials Project. 2020.  
"Materials Data on SiBHC3NCl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285350.  https://www.osti.gov/servlets/purl/1285350. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1285350,

  title        = {Materials Data on SiBHC3NCl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BSiC3NHCl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BSiC3NHCl2 ribbons oriented in the (0, 0, 1) direction. B3+ is bonded to two equivalent N3- and two Cl1- atoms to form edge-sharing BN2Cl2 tetrahedra. There is one shorter (1.60 Å) and one longer (1.61 Å) B–N bond length. There is one shorter (1.79 Å) and one longer (1.88 Å) B–Cl bond length. Si4+ is bonded in a 1-coordinate geometry to three C1- and one N3- atom. There is two shorter (1.91 Å) and one longer (1.97 Å) Si–C bond length. The Si–N bond length is 1.84 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 1-coordinate geometry to one Si4+ and two C1- atoms. There is one shorter (1.33 Å) and one longer (1.42 Å) C–C bond length. In the second C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.29 Å. In the third C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. N3- is bonded to two equivalent B3+, one Si4+, and one H1+ atom to form distorted edge-sharing NSiB2H tetrahedra. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.},

  doi          = {10.17188/1285350},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1285350

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