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Title: Materials Data on BNCl by Materials Project

Abstract

BNCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNCl clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N2- and one Cl1- atom. Both B–N bond lengths are 1.43 Å. The B–Cl bond length is 1.75 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N2- and one Cl1- atom. There is one shorter (1.42 Å) and one longer (1.44 Å) B–N bond length. The B–Cl bond length is 1.75 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two B3+ atoms. There are two 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.

Authors:
Publication Date:
Other Number(s):
mp-1203052
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BNCl; B-Cl-N
OSTI Identifier:
1746360
DOI:
https://doi.org/10.17188/1746360

Citation Formats

The Materials Project. Materials Data on BNCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746360.
The Materials Project. Materials Data on BNCl by Materials Project. United States. doi:https://doi.org/10.17188/1746360
The Materials Project. 2020. "Materials Data on BNCl by Materials Project". United States. doi:https://doi.org/10.17188/1746360. https://www.osti.gov/servlets/purl/1746360. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746360,
title = {Materials Data on BNCl by Materials Project},
author = {The Materials Project},
abstractNote = {BNCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNCl clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N2- and one Cl1- atom. Both B–N bond lengths are 1.43 Å. The B–Cl bond length is 1.75 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N2- and one Cl1- atom. There is one shorter (1.42 Å) and one longer (1.44 Å) B–N bond length. The B–Cl bond length is 1.75 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two B3+ atoms. There are two 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.},
doi = {10.17188/1746360},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}