Materials Data on BH5CSN2 by Materials Project

doi:10.17188/1286225

Title: Materials Data on BH5CSN2 by Materials Project

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Abstract

BCN2H5S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCN2H5S clusters. B3+ is bonded in a tetrahedral geometry to two N3- and two equivalent H+0.60+ atoms. There is one shorter (1.51 Å) and one longer (1.61 Å) B–N bond length. Both B–H bond lengths are 1.22 Å. C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one B3+ and one C2+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three H+0.60+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3+ atom. S2- is bonded in a single-bond geometry to one C2+ atom.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-706606

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; BH5CSN2; B-C-H-N-S

OSTI Identifier:: 1286225

DOI:: https://doi.org/10.17188/1286225

Citation Formats


                    The Materials Project. Materials Data on BH5CSN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286225.

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                    The Materials Project. Materials Data on BH5CSN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286225

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                    The Materials Project. 2020.  
"Materials Data on BH5CSN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286225.  https://www.osti.gov/servlets/purl/1286225. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1286225,

  title        = {Materials Data on BH5CSN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BCN2H5S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCN2H5S clusters. B3+ is bonded in a tetrahedral geometry to two N3- and two equivalent H+0.60+ atoms. There is one shorter (1.51 Å) and one longer (1.61 Å) B–N bond length. Both B–H bond lengths are 1.22 Å. C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one B3+ and one C2+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three H+0.60+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3+ atom. S2- is bonded in a single-bond geometry to one C2+ atom.},

  doi          = {10.17188/1286225},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286225

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