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Title: Materials Data on B9H15C7SIN by Materials Project

Abstract

(BH)3B6C7NH12SI crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B6C7NH12SI clusters. In each B6C7NH12SI cluster, there are six inequivalent B+2.33+ sites. In the first B+2.33+ site, B+2.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.87+ atom. The B–C bond length is 1.73 Å. The B–H bond length is 1.19 Å. In the second B+2.33+ site, B+2.33+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.87+ atom. There is one shorter (1.70 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the third B+2.33+ site, B+2.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.87+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the fourth B+2.33+ site, B+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one C4-, one H+0.87+, and one I1- atom. The B–C bond length is 1.63 Å. The B–H bond length is 1.38 Å. The B–I bond length is 2.21 Å. In the fifth B+2.33+ site, B+2.33+ is bonded in a water-like geometrymore » to two H+0.87+ atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) B–H bond length. In the sixth B+2.33+ site, B+2.33+ is bonded in a bent 120 degrees geometry to one C4- and one S2- atom. The B–C bond length is 1.62 Å. The B–S bond length is 1.88 Å. There are seven inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to one C4-, one N3-, and one S2- atom. The C–C bond length is 1.40 Å. The C–N bond length is 1.37 Å. The C–S bond length is 1.73 Å. In the second C4- site, C4- is bonded in a distorted single-bond geometry to two C4- and one H+0.87+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.87+ atom. The C–H bond length is 1.09 Å. In the fourth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.87+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the fifth C4- site, C4- is bonded in a distorted trigonal planar geometry to one C4-, one N3-, and one H+0.87+ atom. The C–N bond length is 1.36 Å. The C–H bond length is 1.09 Å. In the sixth C4- site, C4- is bonded in a 1-coordinate geometry to three B+2.33+, one C4-, and one H+0.87+ atom. The C–C bond length is 1.55 Å. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a 1-coordinate geometry to three B+2.33+, one C4-, and one H+0.87+ atom. The C–H bond length is 1.09 Å. N3- is bonded in a trigonal planar geometry to two C4- and one H+0.87+ atom. The N–H bond length is 1.02 Å. There are twelve inequivalent H+0.87+ sites. In the first H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one B+2.33+ atom. In the sixth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one B+2.33+ atom. In the seventh H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one B+2.33+ atom. In the eighth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one B+2.33+ atom. In the twelfth H+0.87+ site, H+0.87+ is bonded in an L-shaped geometry to two B+2.33+ atoms. S2- is bonded in a water-like geometry to one B+2.33+ and one C4- atom. I1- is bonded in a single-bond geometry to one B+2.33+ atom.« less

Publication Date:
Other Number(s):
mp-1203458
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; B9H15C7SIN; B-C-H-I-N-S
OSTI Identifier:
1654102
DOI:
https://doi.org/10.17188/1654102

Citation Formats

The Materials Project. Materials Data on B9H15C7SIN by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654102.
The Materials Project. Materials Data on B9H15C7SIN by Materials Project. United States. doi:https://doi.org/10.17188/1654102
The Materials Project. 2019. "Materials Data on B9H15C7SIN by Materials Project". United States. doi:https://doi.org/10.17188/1654102. https://www.osti.gov/servlets/purl/1654102. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654102,
title = {Materials Data on B9H15C7SIN by Materials Project},
author = {The Materials Project},
abstractNote = {(BH)3B6C7NH12SI crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B6C7NH12SI clusters. In each B6C7NH12SI cluster, there are six inequivalent B+2.33+ sites. In the first B+2.33+ site, B+2.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.87+ atom. The B–C bond length is 1.73 Å. The B–H bond length is 1.19 Å. In the second B+2.33+ site, B+2.33+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.87+ atom. There is one shorter (1.70 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the third B+2.33+ site, B+2.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.87+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the fourth B+2.33+ site, B+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one C4-, one H+0.87+, and one I1- atom. The B–C bond length is 1.63 Å. The B–H bond length is 1.38 Å. The B–I bond length is 2.21 Å. In the fifth B+2.33+ site, B+2.33+ is bonded in a water-like geometry to two H+0.87+ atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) B–H bond length. In the sixth B+2.33+ site, B+2.33+ is bonded in a bent 120 degrees geometry to one C4- and one S2- atom. The B–C bond length is 1.62 Å. The B–S bond length is 1.88 Å. There are seven inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to one C4-, one N3-, and one S2- atom. The C–C bond length is 1.40 Å. The C–N bond length is 1.37 Å. The C–S bond length is 1.73 Å. In the second C4- site, C4- is bonded in a distorted single-bond geometry to two C4- and one H+0.87+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.87+ atom. The C–H bond length is 1.09 Å. In the fourth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.87+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the fifth C4- site, C4- is bonded in a distorted trigonal planar geometry to one C4-, one N3-, and one H+0.87+ atom. The C–N bond length is 1.36 Å. The C–H bond length is 1.09 Å. In the sixth C4- site, C4- is bonded in a 1-coordinate geometry to three B+2.33+, one C4-, and one H+0.87+ atom. The C–C bond length is 1.55 Å. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a 1-coordinate geometry to three B+2.33+, one C4-, and one H+0.87+ atom. The C–H bond length is 1.09 Å. N3- is bonded in a trigonal planar geometry to two C4- and one H+0.87+ atom. The N–H bond length is 1.02 Å. There are twelve inequivalent H+0.87+ sites. In the first H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one B+2.33+ atom. In the sixth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one B+2.33+ atom. In the seventh H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one B+2.33+ atom. In the eighth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.87+ site, H+0.87+ is bonded in a single-bond geometry to one B+2.33+ atom. In the twelfth H+0.87+ site, H+0.87+ is bonded in an L-shaped geometry to two B+2.33+ atoms. S2- is bonded in a water-like geometry to one B+2.33+ and one C4- atom. I1- is bonded in a single-bond geometry to one B+2.33+ atom.},
doi = {10.17188/1654102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}