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Title: Materials Data on BAsH13C3N by Materials Project

Abstract

BC3AsNH13 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BC3AsNH13 clusters. B3+ is bonded in a distorted trigonal non-coplanar geometry to one As3-, one N3-, and two equivalent H1+ atoms. The B–As bond length is 2.09 Å. The B–N bond length is 1.62 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. As3- is bonded in a trigonal non-coplanar geometry to one B3+ and two equivalent H1+ atoms. Both As–H bond lengths are 1.54 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three C+3.33- atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In themore » second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom.« less

Publication Date:
Other Number(s):
mp-1199944
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; BAsH13C3N; As-B-C-H-N
OSTI Identifier:
1666717
DOI:
https://doi.org/10.17188/1666717

Citation Formats

The Materials Project. Materials Data on BAsH13C3N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666717.
The Materials Project. Materials Data on BAsH13C3N by Materials Project. United States. doi:https://doi.org/10.17188/1666717
The Materials Project. 2019. "Materials Data on BAsH13C3N by Materials Project". United States. doi:https://doi.org/10.17188/1666717. https://www.osti.gov/servlets/purl/1666717. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1666717,
title = {Materials Data on BAsH13C3N by Materials Project},
author = {The Materials Project},
abstractNote = {BC3AsNH13 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BC3AsNH13 clusters. B3+ is bonded in a distorted trigonal non-coplanar geometry to one As3-, one N3-, and two equivalent H1+ atoms. The B–As bond length is 2.09 Å. The B–N bond length is 1.62 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. As3- is bonded in a trigonal non-coplanar geometry to one B3+ and two equivalent H1+ atoms. Both As–H bond lengths are 1.54 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three C+3.33- atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom.},
doi = {10.17188/1666717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}