Materials Data on BH10C2N5O3 by Materials Project

doi:10.17188/1287735

Title: Materials Data on BH10C2N5O3 by Materials Project

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Abstract

BC2N5H8O2H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four water molecules and four BC2N5H8O2 clusters. In each BC2N5H8O2 cluster, B3+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) B–N bond length. Both B–O bond lengths are 1.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted 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 second 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 (1.03 Å) N–Hmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-734069

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; BH10C2N5O3; B-C-H-N-O

OSTI Identifier:: 1287735

DOI:: https://doi.org/10.17188/1287735

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                    The Materials Project. Materials Data on BH10C2N5O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287735.

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                    The Materials Project. Materials Data on BH10C2N5O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287735

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                    The Materials Project. 2020.  
"Materials Data on BH10C2N5O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287735.  https://www.osti.gov/servlets/purl/1287735. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1287735,

  title        = {Materials Data on BH10C2N5O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BC2N5H8O2H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four water molecules and four BC2N5H8O2 clusters. In each BC2N5H8O2 cluster, B3+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) B–N bond length. Both B–O bond lengths are 1.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted 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 second 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 (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one B3+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one B3+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are eight 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom.},

  doi          = {10.17188/1287735},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287735

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