Materials Data on SiB11H10C4F11 by Materials Project

doi:10.17188/1270706

Title: Materials Data on SiB11H10C4F11 by Materials Project

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Abstract

BSiC3H9FB5CHF5(FB1)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty boron monofluoride molecules, four B5CHF5 clusters, and four BSiC3H9F clusters. In each B5CHF5 cluster, there are five inequivalent B+1.91+ sites. In the first B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the second B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.73 Å. The B–F bond length is 1.37 Å. In the third B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the fourth B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the fifth B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-559162

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; SiB11H10C4F11; B-C-F-H-Si

OSTI Identifier:: 1270706

DOI:: https://doi.org/10.17188/1270706

Citation Formats


                    The Materials Project. Materials Data on SiB11H10C4F11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270706.

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                    The Materials Project. Materials Data on SiB11H10C4F11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270706

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                    The Materials Project. 2020.  
"Materials Data on SiB11H10C4F11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270706.  https://www.osti.gov/servlets/purl/1270706. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1270706,

  title        = {Materials Data on SiB11H10C4F11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BSiC3H9FB5CHF5(FB1)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty boron monofluoride molecules, four B5CHF5 clusters, and four BSiC3H9F clusters. In each B5CHF5 cluster, there are five inequivalent B+1.91+ sites. In the first B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the second B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.73 Å. The B–F bond length is 1.37 Å. In the third B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the fourth B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the fifth B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. C4- is bonded in a 1-coordinate geometry to five B+1.91+ and one H1+ atom. The C–H bond length is 1.09 Å. H1+ is bonded in a single-bond geometry to one C4- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In each BSiC3H9F cluster, B+1.91+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.45 Å. Si4- is bonded in a trigonal pyramidal geometry to three C4- and one F1- atom. All Si–C bond lengths are 1.85 Å. The Si–F bond length is 1.96 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4- and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4- and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4- and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. F1- is bonded in a bent 150 degrees geometry to one B+1.91+ and one Si4- atom.},

  doi          = {10.17188/1270706},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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