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Title: Materials Data on NiB18(H11C2)2 by Materials Project

Abstract

NiB12(CH4)4(BH)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and four NiB12(CH4)4 clusters. In each NiB12(CH4)4 cluster, Ni2+ is bonded in a 9-coordinate geometry to six B+0.33- and three C4- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.31 Å. There are a spread of Ni–C bond distances ranging from 1.98–2.11 Å. There are twelve inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a single-bond geometry to one Ni2+ and one H+0.91+ atom. The B–H bond length is 1.18 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted water-like geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.59 Å. The B–H bond length is 1.19 Å. In the fourth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one Ni2+, one C4-, and one H+0.91+ atom. The B–C bond length is 1.66 Å. The B–H bondmore » length is 1.19 Å. In the fifth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one Ni2+ and one H+0.91+ atom. The B–H bond length is 1.19 Å. In the sixth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one Ni2+, one C4-, and one H+0.91+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the seventh B+0.33- site, B+0.33- is bonded in a distorted 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 1.19 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 3-coordinate geometry to two C4- and one H+0.91+ atom. There is one shorter (1.70 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.19 Å. In the ninth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one Ni2+, one C4-, and one H+0.91+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the tenth B+0.33- site, B+0.33- is bonded in a single-bond geometry to one Ni2+ and one H+0.91+ atom. The B–H bond length is 1.19 Å. In the eleventh B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.19 Å. In the twelfth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to two C4- atoms. There is one shorter (1.60 Å) and one longer (1.70 Å) B–C bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to two B+0.33- and two H+0.91+ atoms. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Ni2+, three B+0.33-, and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 1-coordinate geometry to one Ni2+, three B+0.33-, one C4-, and one H+0.91+ atom. The C–C bond length is 1.61 Å. The C–H bond length is 1.09 Å. In the fourth C4- site, C4- is bonded in a 1-coordinate geometry to one Ni2+, three B+0.33-, one C4-, and one H+0.91+ atom. The C–H bond length is 1.08 Å. There are sixteen inequivalent H+0.91+ sites. In the first H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the second H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the third H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the fifth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- 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 B+0.33- atom. In the tenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the eleventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the twelfth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the thirteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the fifteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-705569
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; NiB18(H11C2)2; B-C-H-Ni
OSTI Identifier:
1268379
DOI:
10.17188/1268379

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NiB18(H11C2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268379.
Persson, Kristin, & Project, Materials. Materials Data on NiB18(H11C2)2 by Materials Project. United States. doi:10.17188/1268379.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NiB18(H11C2)2 by Materials Project". United States. doi:10.17188/1268379. https://www.osti.gov/servlets/purl/1268379. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268379,
title = {Materials Data on NiB18(H11C2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NiB12(CH4)4(BH)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and four NiB12(CH4)4 clusters. In each NiB12(CH4)4 cluster, Ni2+ is bonded in a 9-coordinate geometry to six B+0.33- and three C4- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.31 Å. There are a spread of Ni–C bond distances ranging from 1.98–2.11 Å. There are twelve inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a single-bond geometry to one Ni2+ and one H+0.91+ atom. The B–H bond length is 1.18 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted water-like geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.59 Å. The B–H bond length is 1.19 Å. In the fourth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one Ni2+, one C4-, and one H+0.91+ atom. The B–C bond length is 1.66 Å. The B–H bond length is 1.19 Å. In the fifth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one Ni2+ and one H+0.91+ atom. The B–H bond length is 1.19 Å. In the sixth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one Ni2+, one C4-, and one H+0.91+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the seventh B+0.33- site, B+0.33- is bonded in a distorted 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 1.19 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 3-coordinate geometry to two C4- and one H+0.91+ atom. There is one shorter (1.70 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.19 Å. In the ninth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one Ni2+, one C4-, and one H+0.91+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the tenth B+0.33- site, B+0.33- is bonded in a single-bond geometry to one Ni2+ and one H+0.91+ atom. The B–H bond length is 1.19 Å. In the eleventh B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.19 Å. In the twelfth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to two C4- atoms. There is one shorter (1.60 Å) and one longer (1.70 Å) B–C bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to two B+0.33- and two H+0.91+ atoms. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Ni2+, three B+0.33-, and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 1-coordinate geometry to one Ni2+, three B+0.33-, one C4-, and one H+0.91+ atom. The C–C bond length is 1.61 Å. The C–H bond length is 1.09 Å. In the fourth C4- site, C4- is bonded in a 1-coordinate geometry to one Ni2+, three B+0.33-, one C4-, and one H+0.91+ atom. The C–H bond length is 1.08 Å. There are sixteen inequivalent H+0.91+ sites. In the first H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the second H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the third H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the fifth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- 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 B+0.33- atom. In the tenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the eleventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the twelfth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the thirteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B+0.33- atom. In the fifteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom.},
doi = {10.17188/1268379},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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