Materials Data on B11H2CCl11 by Materials Project

doi:10.17188/1751890

Title: Materials Data on B11H2CCl11 by Materials Project

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Abstract

B5CHCl5(BCl)4B2HCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen chloroborane molecules, four B2HCl2 clusters, and four B5CHCl5 clusters. In two of the B2HCl2 clusters, there are two inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.85 Å. In the second B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.84 Å. H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.53 Å) and one longer (1.65 Å) H–Cl bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In two of the B2HCl2 clusters, there are two inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.85 Å. In the second B+1.36+ site, B+1.36+ is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1205245

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; B11H2CCl11; B-C-Cl-H

OSTI Identifier:: 1751890

DOI:: https://doi.org/10.17188/1751890

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                    The Materials Project. Materials Data on B11H2CCl11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751890.

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                    The Materials Project. Materials Data on B11H2CCl11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751890

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                    The Materials Project. 2020.  
"Materials Data on B11H2CCl11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751890.  https://www.osti.gov/servlets/purl/1751890. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1751890,

  title        = {Materials Data on B11H2CCl11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B5CHCl5(BCl)4B2HCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen chloroborane molecules, four B2HCl2 clusters, and four B5CHCl5 clusters. In two of the B2HCl2 clusters, there are two inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.85 Å. In the second B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.84 Å. H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.53 Å) and one longer (1.65 Å) H–Cl bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In two of the B2HCl2 clusters, there are two inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.85 Å. In the second B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.84 Å. H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) H–Cl bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In two of the B5CHCl5 clusters, there are five inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. In the second B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.77 Å. In the third B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.76 Å. In the fourth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. In the fifth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.73 Å. The B–Cl bond length is 1.76 Å. C4- is bonded in a 1-coordinate geometry to five B+1.36+ and one H atom. The C–H bond length is 1.09 Å. H is bonded in a single-bond geometry to one C4- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In two of the B5CHCl5 clusters, there are five inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.73 Å. The B–Cl bond length is 1.76 Å. In the second B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. In the third B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.77 Å. In the fourth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.76 Å. In the fifth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. C4- is bonded in a 1-coordinate geometry to five B+1.36+ and one H atom. The C–H bond length is 1.09 Å. H is bonded in a single-bond geometry to one C4- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom.},

  doi          = {10.17188/1751890},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751890

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