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Title: Materials Data on BaN6 by Materials Project

Abstract

Ba(N3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.07 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded to three equivalent Ba2+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NBa3N tetrahedra. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1707
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; BaN6; Ba-N
OSTI Identifier:
1192318
DOI:
https://doi.org/10.17188/1192318

Citation Formats

The Materials Project. Materials Data on BaN6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192318.
The Materials Project. Materials Data on BaN6 by Materials Project. United States. doi:https://doi.org/10.17188/1192318
The Materials Project. 2020. "Materials Data on BaN6 by Materials Project". United States. doi:https://doi.org/10.17188/1192318. https://www.osti.gov/servlets/purl/1192318. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1192318,
title = {Materials Data on BaN6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(N3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.07 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded to three equivalent Ba2+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NBa3N tetrahedra. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.},
doi = {10.17188/1192318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}