Materials Data on B10H12C3O2 by Materials Project

doi:10.17188/1709889

Title: Materials Data on B10H12C3O2 by Materials Project

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Abstract

(BH)4B6C3H8O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and two B6C3H8O2 clusters. In each B6C3H8O2 cluster, there are six inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.83+ atom. There is one shorter (1.72 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the third B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.83+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1199710

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; B10H12C3O2; B-C-H-O

OSTI Identifier:: 1709889

DOI:: https://doi.org/10.17188/1709889

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                    The Materials Project. Materials Data on B10H12C3O2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1709889.

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                    The Materials Project. Materials Data on B10H12C3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709889

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                    The Materials Project. 2019.  
"Materials Data on B10H12C3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709889.  https://www.osti.gov/servlets/purl/1709889. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1709889,

  title        = {Materials Data on B10H12C3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(BH)4B6C3H8O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and two B6C3H8O2 clusters. In each B6C3H8O2 cluster, there are six inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.83+ atom. There is one shorter (1.72 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the third B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.83+ atom. There is one shorter (1.72 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the sixth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted bent 120 degrees geometry to one C4- and two O2- atoms. The C–C bond length is 1.52 Å. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C4- site, C4- is bonded in a 1-coordinate geometry to four B+0.60+, one C4-, and one H+0.83+ atom. The C–C bond length is 1.63 Å. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 6-coordinate geometry to four B+0.60+ and two C4- atoms. There are six inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4- and one H+0.83+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.83+ atom.},

  doi          = {10.17188/1709889},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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