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Title: Materials Data on BaReN3 by Materials Project

Abstract

BaReN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent ReN4 tetrahedra and edges with two equivalent BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.71–2.86 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent BaN6 octahedra and corners with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Re–N bond distances ranging from 1.76–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Re7+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometrymore » to two Ba2+ and one Re7+ atom.« less

Publication Date:
Other Number(s):
mp-989637
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; BaReN3; Ba-N-Re
OSTI Identifier:
1316930
DOI:
https://doi.org/10.17188/1316930

Citation Formats

The Materials Project. Materials Data on BaReN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316930.
The Materials Project. Materials Data on BaReN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316930
The Materials Project. 2020. "Materials Data on BaReN3 by Materials Project". United States. doi:https://doi.org/10.17188/1316930. https://www.osti.gov/servlets/purl/1316930. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1316930,
title = {Materials Data on BaReN3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaReN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent ReN4 tetrahedra and edges with two equivalent BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.71–2.86 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent BaN6 octahedra and corners with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Re–N bond distances ranging from 1.76–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Re7+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Ba2+ and one Re7+ atom.},
doi = {10.17188/1316930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}