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Title: Materials Data on Ba3(BN2)2 by Materials Project

Abstract

Ba3(BN2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.09 Å. In the third Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.85–3.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bondmore » geometry to four Ba2+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-30905
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; Ba3(BN2)2; B-Ba-N
OSTI Identifier:
1205253
DOI:
https://doi.org/10.17188/1205253

Citation Formats

The Materials Project. Materials Data on Ba3(BN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205253.
The Materials Project. Materials Data on Ba3(BN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1205253
The Materials Project. 2020. "Materials Data on Ba3(BN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1205253. https://www.osti.gov/servlets/purl/1205253. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1205253,
title = {Materials Data on Ba3(BN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(BN2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.09 Å. In the third Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.85–3.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom.},
doi = {10.17188/1205253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}