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Title: Materials Data on CoB10(H7C4)3 by Materials Project

Abstract

CoB6C12H17(BH)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and two CoB6C12H17 clusters. In each CoB6C12H17 cluster, Co1+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Co–C bond distances ranging from 2.01–2.20 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.81+ atom. The B–C bond length is 1.54 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two C4- and one H+0.81+ atom. There is one shorter (1.55 Å) and one longer (1.70 Å) B–C bond length. The B–H bond length is 1.20 Å. In the third B3+ site, B3+ is bonded in a distorted trigonal non-coplanar geometry to two C4- and one H+0.81+ atom. There is one shorter (1.69 Å) and one longer (1.91 Å) B–C bond length. The B–H bond length is 1.20 Å. In the fourth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.81+ atom. The B–C bond length is 1.71more » 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+0.81+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the sixth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.81+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. There are twelve inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B3+, and one H+0.81+ atom. The C–H bond length is 1.09 Å. In the second 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 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+0.81+ 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+0.81+ 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+0.81+ 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 one C4- and one H+0.81+ atom. The C–H bond length is 1.09 Å. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.81+ 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 trigonal planar geometry to two C4- and one H+0.81+ 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 single-bond geometry to two C4- and one H+0.81+ atom. The C–H bond length is 1.09 Å. In the twelfth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.81+ atoms. All C–H bond lengths are 1.10 Å. There are seventeen inequivalent H+0.81+ sites. In the first H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the seventh H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the eighth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom.« less

Publication Date:
Other Number(s):
mp-1204917
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; CoB10(H7C4)3; B-C-Co-H
OSTI Identifier:
1662908
DOI:
https://doi.org/10.17188/1662908

Citation Formats

The Materials Project. Materials Data on CoB10(H7C4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662908.
The Materials Project. Materials Data on CoB10(H7C4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1662908
The Materials Project. 2019. "Materials Data on CoB10(H7C4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1662908. https://www.osti.gov/servlets/purl/1662908. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662908,
title = {Materials Data on CoB10(H7C4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CoB6C12H17(BH)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and two CoB6C12H17 clusters. In each CoB6C12H17 cluster, Co1+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Co–C bond distances ranging from 2.01–2.20 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.81+ atom. The B–C bond length is 1.54 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two C4- and one H+0.81+ atom. There is one shorter (1.55 Å) and one longer (1.70 Å) B–C bond length. The B–H bond length is 1.20 Å. In the third B3+ site, B3+ is bonded in a distorted trigonal non-coplanar geometry to two C4- and one H+0.81+ atom. There is one shorter (1.69 Å) and one longer (1.91 Å) B–C bond length. The B–H bond length is 1.20 Å. In the fourth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.81+ atom. The B–C bond length is 1.71 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+0.81+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the sixth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.81+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. There are twelve inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B3+, and one H+0.81+ atom. The C–H bond length is 1.09 Å. In the second 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 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+0.81+ 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+0.81+ 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+0.81+ 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 one C4- and one H+0.81+ atom. The C–H bond length is 1.09 Å. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.81+ 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 trigonal planar geometry to two C4- and one H+0.81+ 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 single-bond geometry to two C4- and one H+0.81+ atom. The C–H bond length is 1.09 Å. In the twelfth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.81+ atoms. All C–H bond lengths are 1.10 Å. There are seventeen inequivalent H+0.81+ sites. In the first H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the seventh H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one B3+ atom. In the eighth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.81+ site, H+0.81+ is bonded in a single-bond geometry to one C4- atom.},
doi = {10.17188/1662908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}