Materials Data on B2H10C2NClO3 by Materials Project

doi:10.17188/1267971

Title: Materials Data on B2H10C2NClO3 by Materials Project

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Abstract

CH3BCNH6OBHO2Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen carbon molecules, two BCNH6O clusters, and two BHO2Cl clusters. In each BCNH6O cluster, B3+ is bonded in a distorted single-bond geometry to one O2- atom. The B–O bond length is 0.99 Å. C3- is bonded in a 2-coordinate geometry to one N3- and four H1+ atoms. The C–N bond length is 1.11 Å. There are a spread of C–H bond distances ranging from 0.89–1.63 Å. N3- is bonded in a 2-coordinate geometry to one C3- and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.85–1.56 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one C3- and 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 1.31 Å. In the fifth H1+ site, H1+ is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2014-03-06

Other Number(s):: mp-554598

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; B2H10C2NClO3; B-C-Cl-H-N-O

OSTI Identifier:: 1267971

DOI:: https://doi.org/10.17188/1267971

Citation Formats


                    The Materials Project. Materials Data on B2H10C2NClO3 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1267971.

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                    The Materials Project. Materials Data on B2H10C2NClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267971

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                    The Materials Project. 2014.  
"Materials Data on B2H10C2NClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267971.  https://www.osti.gov/servlets/purl/1267971. Pub date:Thu Mar 06 00:00:00 EST 2014

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@article{osti_1267971,

  title        = {Materials Data on B2H10C2NClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3BCNH6OBHO2Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen carbon molecules, two BCNH6O clusters, and two BHO2Cl clusters. In each BCNH6O cluster, B3+ is bonded in a distorted single-bond geometry to one O2- atom. The B–O bond length is 0.99 Å. C3- is bonded in a 2-coordinate geometry to one N3- and four H1+ atoms. The C–N bond length is 1.11 Å. There are a spread of C–H bond distances ranging from 0.89–1.63 Å. N3- is bonded in a 2-coordinate geometry to one C3- and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.85–1.56 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one C3- and 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 1.31 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one C3-, one N3-, and one O2- atom. The H–O bond length is 1.60 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 2-coordinate geometry to one B3+ and two H1+ atoms. In each BHO2Cl cluster, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.81 Å) B–O bond length. H1+ is bonded in a linear geometry to one O2- and one Cl1- atom. The H–O bond length is 0.77 Å. The H–Cl bond length is 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one H1+ atom.},

  doi          = {10.17188/1267971},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {3}

}

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DOI: https://doi.org/10.17188/1267971

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