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Title: Materials Data on B10H13CSN by Materials Project

Abstract

(BH)4B3H5B3CNH4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CNH4S clusters, and four B3H5 clusters. In each B3CNH4S cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H+0.69+ atoms. The B–N bond length is 1.42 Å. Both B–H bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. C4- is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.57 Å. N3- is bonded in a linear geometry to one B and one C4- atom. There are four inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the secondmore » H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a single-bond geometry to one C4- atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H+0.69+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the second B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fifth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1287163
Report Number(s):
mp-720401
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; B10H13CSN; B-C-H-N-S

Citation Formats

The Materials Project. Materials Data on B10H13CSN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287163.
The Materials Project. Materials Data on B10H13CSN by Materials Project. United States. https://doi.org/10.17188/1287163
The Materials Project. 2020. "Materials Data on B10H13CSN by Materials Project". United States. https://doi.org/10.17188/1287163. https://www.osti.gov/servlets/purl/1287163.
@article{osti_1287163,
title = {Materials Data on B10H13CSN by Materials Project},
author = {The Materials Project},
abstractNote = {(BH)4B3H5B3CNH4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CNH4S clusters, and four B3H5 clusters. In each B3CNH4S cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H+0.69+ atoms. The B–N bond length is 1.42 Å. Both B–H bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. C4- is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.57 Å. N3- is bonded in a linear geometry to one B and one C4- atom. There are four inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a single-bond geometry to one C4- atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H+0.69+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the second B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fifth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms.},
doi = {10.17188/1287163},
url = {https://www.osti.gov/biblio/1287163}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}