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Title: Materials Data on Ba2LiReN4 by Materials Project

Abstract

LiBa2ReN4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (1.96 Å) and one longer (2.08 Å) Li–N bond lengths. 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 2.80–3.19 Å. In the second Ba2+ site, Ba2+ is bonded to eight N3- atoms to form distorted BaN8 hexagonal bipyramids that share corners with two equivalent BaN8 hexagonal bipyramids, corners with two equivalent ReN4 tetrahedra, edges with four equivalent BaN8 hexagonal bipyramids, and edges with three equivalent ReN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.94–3.08 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent BaN8 hexagonal bipyramids and edges with three equivalent BaN8 hexagonal bipyramids. There is three shorter (1.83 Å) and one longer (1.87 Å) Re–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, four Ba2+, and one Re7+ atom.more » In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Re7+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom.« less

Publication Date:
Other Number(s):
mp-10555
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; Ba2LiReN4; Ba-Li-N-Re
OSTI Identifier:
1187197
DOI:
https://doi.org/10.17188/1187197

Citation Formats

The Materials Project. Materials Data on Ba2LiReN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187197.
The Materials Project. Materials Data on Ba2LiReN4 by Materials Project. United States. doi:https://doi.org/10.17188/1187197
The Materials Project. 2020. "Materials Data on Ba2LiReN4 by Materials Project". United States. doi:https://doi.org/10.17188/1187197. https://www.osti.gov/servlets/purl/1187197. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1187197,
title = {Materials Data on Ba2LiReN4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBa2ReN4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (1.96 Å) and one longer (2.08 Å) Li–N bond lengths. 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 2.80–3.19 Å. In the second Ba2+ site, Ba2+ is bonded to eight N3- atoms to form distorted BaN8 hexagonal bipyramids that share corners with two equivalent BaN8 hexagonal bipyramids, corners with two equivalent ReN4 tetrahedra, edges with four equivalent BaN8 hexagonal bipyramids, and edges with three equivalent ReN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.94–3.08 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent BaN8 hexagonal bipyramids and edges with three equivalent BaN8 hexagonal bipyramids. There is three shorter (1.83 Å) and one longer (1.87 Å) Re–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, four Ba2+, and one Re7+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Re7+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom.},
doi = {10.17188/1187197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}