Materials Data on BH17C6NCl by Materials Project

doi:10.17188/1700750

Title: Materials Data on BH17C6NCl by Materials Project

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Abstract

CH3BC5NH14Cl crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two methane molecules and two BC5NH14Cl clusters. In each BC5NH14Cl cluster, B3+ is bonded in a tetrahedral geometry to one N3-, two H1+, and one Cl1- atom. The B–N bond length is 1.64 Å. Both B–H bond lengths are 1.21 Å. The B–Cl bond length is 1.89 Å. There are five inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. The C–C bond length is 1.52 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one C+2.67-, one N3-, and two H1+ atoms. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the third C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the fourth C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. The C–C bond length is 1.52 Å. All C–Hmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1204476

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-C-Cl-H-N; BH17C6NCl; crystal structure

OSTI Identifier:: 1700750

DOI:: https://doi.org/10.17188/1700750

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                    Materials Data on BH17C6NCl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1700750.

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                    Materials Data on BH17C6NCl by Materials Project.  United States.  doi:https://doi.org/10.17188/1700750

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                    2020.  
"Materials Data on BH17C6NCl by Materials Project".  United States.  doi:https://doi.org/10.17188/1700750.  https://www.osti.gov/servlets/purl/1700750. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1700750,

  title        = {Materials Data on BH17C6NCl by Materials Project},

  
  abstractNote = {CH3BC5NH14Cl crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two methane molecules and two BC5NH14Cl clusters. In each BC5NH14Cl cluster, B3+ is bonded in a tetrahedral geometry to one N3-, two H1+, and one Cl1- atom. The B–N bond length is 1.64 Å. Both B–H bond lengths are 1.21 Å. The B–Cl bond length is 1.89 Å. There are five inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. The C–C bond length is 1.52 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one C+2.67-, one N3-, and two H1+ atoms. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the third C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the fourth C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. The C–C bond length is 1.52 Å. All C–H bond lengths are 1.10 Å. In the fifth C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one C+2.67-, one N3-, and two H1+ atoms. The C–N bond length is 1.52 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three C+2.67- atoms. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. Cl1- is bonded in a single-bond geometry to one B3+ atom.},

  doi          = {10.17188/1700750},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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