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Title: Materials Data on BH2NCl2 by Materials Project

Abstract

BNH2Cl2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNH2Cl2 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.58 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) B–Cl bond length. In the second B3+ site, B3+ is bonded to two N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.59 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) B–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H1+ atoms to form corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to two B3+ and two H1+ atoms to form distorted corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+more » is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720847
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; BH2NCl2; B-Cl-H-N
OSTI Identifier:
1287244
DOI:
10.17188/1287244

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BH2NCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287244.
Persson, Kristin, & Project, Materials. Materials Data on BH2NCl2 by Materials Project. United States. doi:10.17188/1287244.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BH2NCl2 by Materials Project". United States. doi:10.17188/1287244. https://www.osti.gov/servlets/purl/1287244. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1287244,
title = {Materials Data on BH2NCl2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BNH2Cl2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNH2Cl2 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.58 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) B–Cl bond length. In the second B3+ site, B3+ is bonded to two N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.59 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) B–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H1+ atoms to form corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to two B3+ and two H1+ atoms to form distorted corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four 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.},
doi = {10.17188/1287244},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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