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Title: Materials Data on B10H16CSe by Materials Project

Abstract

(BH)4B3H5B3CH7Se crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CH7Se clusters, and four B3H5 clusters. In each B3CH7Se cluster, there are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.75+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+0.60- site, B+0.60- is bonded in a 2-coordinate geometry to two H+0.75+ and one Se2- atom. There is one shorter (1.19 Å) and one longer (1.38 Å) B–H bond length. The B–Se bond length is 2.11 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.75+ and one Se2- atom. The B–H bond length is 1.19 Å. The B–Se bond length is 2.12 Å. C4- is bonded in a trigonal non-coplanar geometry to three H+0.75+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. There are seven inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In themore » second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in an L-shaped geometry to two B+0.60- atoms. Se2- is bonded in a 3-coordinate geometry to two B+0.60- and one C4- atom. In each B3H5 cluster, there are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.75+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.75+ atoms. There is one shorter (1.19 Å) and one longer (1.35 Å) B–H bond length. There are five inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the second H+0.75+ site, H+0.75+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom.« 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:
1705360
Report Number(s):
mp-1199920
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; B10H16CSe; B-C-H-Se

Citation Formats

The Materials Project. Materials Data on B10H16CSe by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705360.
The Materials Project. Materials Data on B10H16CSe by Materials Project. United States. https://doi.org/10.17188/1705360
The Materials Project. 2019. "Materials Data on B10H16CSe by Materials Project". United States. https://doi.org/10.17188/1705360. https://www.osti.gov/servlets/purl/1705360.
@article{osti_1705360,
title = {Materials Data on B10H16CSe by Materials Project},
author = {The Materials Project},
abstractNote = {(BH)4B3H5B3CH7Se crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CH7Se clusters, and four B3H5 clusters. In each B3CH7Se cluster, there are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.75+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+0.60- site, B+0.60- is bonded in a 2-coordinate geometry to two H+0.75+ and one Se2- atom. There is one shorter (1.19 Å) and one longer (1.38 Å) B–H bond length. The B–Se bond length is 2.11 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.75+ and one Se2- atom. The B–H bond length is 1.19 Å. The B–Se bond length is 2.12 Å. C4- is bonded in a trigonal non-coplanar geometry to three H+0.75+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. There are seven inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in an L-shaped geometry to two B+0.60- atoms. Se2- is bonded in a 3-coordinate geometry to two B+0.60- and one C4- atom. In each B3H5 cluster, there are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.75+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.75+ atoms. There is one shorter (1.19 Å) and one longer (1.35 Å) B–H bond length. There are five inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the second H+0.75+ site, H+0.75+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom.},
doi = {10.17188/1705360},
url = {https://www.osti.gov/biblio/1705360}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}