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Title: Materials Data on Ba8Eu(BN2)6 by Materials Project

Abstract

Ba8Eu(BN2)6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and a faceface with one EuN6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are three shorter (2.82 Å) and three longer (3.03 Å) Ba–N bond lengths. Eu2+ is bonded to six equivalent N3- atoms to form EuN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Eu–N bond lengths are 2.66 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Eu2+, and one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1228663
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; Ba8Eu(BN2)6; B-Ba-Eu-N
OSTI Identifier:
1748914
DOI:
https://doi.org/10.17188/1748914

Citation Formats

The Materials Project. Materials Data on Ba8Eu(BN2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748914.
The Materials Project. Materials Data on Ba8Eu(BN2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1748914
The Materials Project. 2020. "Materials Data on Ba8Eu(BN2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1748914. https://www.osti.gov/servlets/purl/1748914. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1748914,
title = {Materials Data on Ba8Eu(BN2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Eu(BN2)6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and a faceface with one EuN6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are three shorter (2.82 Å) and three longer (3.03 Å) Ba–N bond lengths. Eu2+ is bonded to six equivalent N3- atoms to form EuN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Eu–N bond lengths are 2.66 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Eu2+, and one B3+ atom.},
doi = {10.17188/1748914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}