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Title: Materials Data on SiB11H10C4F11 by Materials Project

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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559162
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SiB11H10C4F11; B-C-F-H-Si
OSTI Identifier:
1270706
DOI:
10.17188/1270706

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SiB11H10C4F11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270706.
Persson, Kristin, & Project, Materials. Materials Data on SiB11H10C4F11 by Materials Project. United States. doi:10.17188/1270706.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SiB11H10C4F11 by Materials Project". United States. doi:10.17188/1270706. https://www.osti.gov/servlets/purl/1270706. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270706,
title = {Materials Data on SiB11H10C4F11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {4}
}

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