Materials Data on CoB10H23C13 by Materials Project

doi:10.17188/1677735

Title: Materials Data on CoB10H23C13 by Materials Project

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Abstract

CoB3C11H13B5(CH4)2(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four B5(CH4)2 clusters, and four CoB3C11H13 clusters. In each B5(CH4)2 cluster, there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.73 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.73 Å. The B–H bond length is 1.19 Å. In the third B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fourth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.20 Å. In the fifth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1202054

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; CoB10H23C13; B-C-Co-H

OSTI Identifier:: 1677735

DOI:: https://doi.org/10.17188/1677735

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                    The Materials Project. Materials Data on CoB10H23C13 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677735.

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                    The Materials Project. Materials Data on CoB10H23C13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677735

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                    The Materials Project. 2019.  
"Materials Data on CoB10H23C13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677735.  https://www.osti.gov/servlets/purl/1677735. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1677735,

  title        = {Materials Data on CoB10H23C13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoB3C11H13B5(CH4)2(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four B5(CH4)2 clusters, and four CoB3C11H13 clusters. In each B5(CH4)2 cluster, there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.73 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.73 Å. The B–H bond length is 1.19 Å. In the third B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fourth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.20 Å. In the fifth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to five B3+ and one C4- atom. The C–C bond length is 1.52 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. There are eight inequivalent H+0.91+ sites. In the first H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the eighth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In each CoB3C11H13 cluster, Co1+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Co–C bond distances ranging from 2.06–2.19 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.55 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.55 Å. The B–H bond length is 1.20 Å. In the third B3+ site, B3+ is bonded in a water-like geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.76 Å. The B–H bond length is 1.20 Å. There are eleven inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B3+, and one C4- atom. The C–C bond length is 1.51 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fourth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+ and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the sixth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. The C–C bond length is 1.42 Å. In the eighth C4- site, C4- is bonded in a distorted single-bond geometry to two C4- and one H+0.91+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the ninth C4- site, C4- is bonded in a distorted trigonal planar geometry to two C4- and one H+0.91+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the tenth C4- site, C4- is bonded in a distorted single-bond geometry to two C4- and one H+0.91+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the eleventh C4- site, C4- is bonded in a distorted trigonal planar geometry to two C4- and one H+0.91+ atom. The C–H bond length is 1.09 Å. There are thirteen inequivalent H+0.91+ sites. In the first H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom.},

  doi          = {10.17188/1677735},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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