Materials Data on B10H18C2S by Materials Project

doi:10.17188/1652242

Title: Materials Data on B10H18C2S by Materials Project

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Abstract

(BH)2B8C2H16S crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four B8C2H16S clusters. In each B8C2H16S cluster, there are eight inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a single-bond geometry to one B+0.60- and one H+0.89+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H+0.89+ atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.89+ atoms. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the fourth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one B+0.60- and two H+0.89+ atoms. The B–B bond length is 1.66 Å. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the fifth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to four B+0.60- and one S2- atom. The B–B bond length is 1.82 Å. The B–Smore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204780

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; B10H18C2S; B-C-H-S

OSTI Identifier:: 1652242

DOI:: https://doi.org/10.17188/1652242

Citation Formats


                    The Materials Project. Materials Data on B10H18C2S by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652242.

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                    The Materials Project. Materials Data on B10H18C2S by Materials Project.  United States.  doi:https://doi.org/10.17188/1652242

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                    The Materials Project. 2019.  
"Materials Data on B10H18C2S by Materials Project".  United States.  doi:https://doi.org/10.17188/1652242.  https://www.osti.gov/servlets/purl/1652242. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1652242,

  title        = {Materials Data on B10H18C2S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(BH)2B8C2H16S crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four B8C2H16S clusters. In each B8C2H16S cluster, there are eight inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a single-bond geometry to one B+0.60- and one H+0.89+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H+0.89+ atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.89+ atoms. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the fourth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one B+0.60- and two H+0.89+ atoms. The B–B bond length is 1.66 Å. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the fifth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to four B+0.60- and one S2- atom. The B–B bond length is 1.82 Å. The B–S bond length is 1.88 Å. In the sixth B+0.60- site, B+0.60- is bonded in a water-like geometry to one B+0.60- and two H+0.89+ atoms. There is one shorter (1.20 Å) and one longer (1.34 Å) B–H bond length. In the seventh B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.89+ atoms. There is one shorter (1.19 Å) and two longer (1.33 Å) B–H bond length. In the eighth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.89+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.89+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.89+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. There are sixteen inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the seventh H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the eighth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the ninth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the tenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the eleventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.60- and two C4- atoms.},

  doi          = {10.17188/1652242},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652242

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