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Title: Materials Data on B2NCl3 by Materials Project

Abstract

B2NCl3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dichloro-[2,4,6-trichloro-3,5-bis(dichloroboranyl)-1,3,5,2,4,6-triazatriborinan-1-yl]borane molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to threemore » B3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1214908
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; B2NCl3; B-Cl-N
OSTI Identifier:
1727465
DOI:
https://doi.org/10.17188/1727465

Citation Formats

The Materials Project. Materials Data on B2NCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727465.
The Materials Project. Materials Data on B2NCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1727465
The Materials Project. 2020. "Materials Data on B2NCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1727465. https://www.osti.gov/servlets/purl/1727465. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1727465,
title = {Materials Data on B2NCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {B2NCl3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dichloro-[2,4,6-trichloro-3,5-bis(dichloroboranyl)-1,3,5,2,4,6-triazatriborinan-1-yl]borane molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.},
doi = {10.17188/1727465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}