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Title: Materials Data on Ba2BN2Cl by Materials Project

Abstract

Ba2BN2Cl crystallizes in the cubic I4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are two shorter (2.76 Å) and two longer (2.91 Å) Ba–N bond lengths. Both Ba–Cl bond lengths are 3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent Cl1- atoms. All Ba–N bond lengths are 2.76 Å. All Ba–Cl bond lengths are 3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Ba–N bond lengths are 3.03 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-568923
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; Ba2BN2Cl; B-Ba-Cl-N
OSTI Identifier:
1274809
DOI:
https://doi.org/10.17188/1274809

Citation Formats

The Materials Project. Materials Data on Ba2BN2Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274809.
The Materials Project. Materials Data on Ba2BN2Cl by Materials Project. United States. doi:https://doi.org/10.17188/1274809
The Materials Project. 2020. "Materials Data on Ba2BN2Cl by Materials Project". United States. doi:https://doi.org/10.17188/1274809. https://www.osti.gov/servlets/purl/1274809. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274809,
title = {Materials Data on Ba2BN2Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2BN2Cl crystallizes in the cubic I4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are two shorter (2.76 Å) and two longer (2.91 Å) Ba–N bond lengths. Both Ba–Cl bond lengths are 3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent Cl1- atoms. All Ba–N bond lengths are 2.76 Å. All Ba–Cl bond lengths are 3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Ba–N bond lengths are 3.03 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms.},
doi = {10.17188/1274809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}