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Title: Materials Data on CoB10H23C13 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-1202054
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; CoB10H23C13; B-C-Co-H
OSTI Identifier:
1677735
DOI:
https://doi.org/10.17188/1677735

Citation Formats

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