Materials Data on B11H18C4S2NCl by Materials Project

doi:10.17188/1750993

Title: Materials Data on B11H18C4S2NCl by Materials Project

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Abstract

(BH)4(CH3)2NH2B7C2H6S2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight dimethylazanium molecules, and eight B7C2H6S2Cl clusters. In four of the B7C2H6S2Cl clusters, there are seven inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the second B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the third B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a trigonal non-coplanar geometry to two S2- and one Cl1- atom. There is onemore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1198154

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; B11H18C4S2NCl; B-C-Cl-H-N-S

OSTI Identifier:: 1750993

DOI:: https://doi.org/10.17188/1750993

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                    The Materials Project. Materials Data on B11H18C4S2NCl by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1750993.

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                    The Materials Project. Materials Data on B11H18C4S2NCl by Materials Project.  United States.  doi:https://doi.org/10.17188/1750993

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                    The Materials Project. 2019.  
"Materials Data on B11H18C4S2NCl by Materials Project".  United States.  doi:https://doi.org/10.17188/1750993.  https://www.osti.gov/servlets/purl/1750993. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1750993,

  title        = {Materials Data on B11H18C4S2NCl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(BH)4(CH3)2NH2B7C2H6S2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight dimethylazanium molecules, and eight B7C2H6S2Cl clusters. In four of the B7C2H6S2Cl clusters, there are seven inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the second B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the third B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a trigonal non-coplanar geometry to two S2- and one Cl1- atom. There is one shorter (1.91 Å) and one longer (1.92 Å) B–S bond length. The B–Cl bond length is 2.00 Å. In the sixth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the seventh B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–C bond length is 1.66 Å. The C–S bond length is 1.79 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–S bond length is 1.79 Å. There are four inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. Cl1- is bonded in a single-bond geometry to one B+0.82+ atom. In four of the B7C2H6S2Cl clusters, there are seven inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the second B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the third B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the sixth B+0.82+ site, B+0.82+ is bonded in a trigonal non-coplanar geometry to two S2- and one Cl1- atom. There is one shorter (1.92 Å) and one longer (1.93 Å) B–S bond length. The B–Cl bond length is 1.98 Å. In the seventh B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–C bond length is 1.65 Å. The C–S bond length is 1.79 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–S bond length is 1.79 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. Cl1- is bonded in a single-bond geometry to one B+0.82+ atom.},

  doi          = {10.17188/1750993},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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