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Title: Materials Data on Ba2LiFe2N3 by Materials Project

Abstract

LiBa2Fe2N3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.03 Å. Ba2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.79–2.93 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.83–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ba2+ and two equivalent Fe2+ atoms to form distorted NBa4Fe2 octahedra that share corners with eight equivalent NBa3LiFe2 octahedra and edges with six NBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 31–72°. In the second N3- site, N3- is bonded to one Li1+, three equivalent Ba2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing NBa3LiFe2 octahedra. The corner-sharing octahedra tilt angles range from 31–72°.

Authors:
Publication Date:
Other Number(s):
mp-8924
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; Ba2LiFe2N3; Ba-Fe-Li-N
OSTI Identifier:
1312832
DOI:
https://doi.org/10.17188/1312832

Citation Formats

The Materials Project. Materials Data on Ba2LiFe2N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312832.
The Materials Project. Materials Data on Ba2LiFe2N3 by Materials Project. United States. doi:https://doi.org/10.17188/1312832
The Materials Project. 2020. "Materials Data on Ba2LiFe2N3 by Materials Project". United States. doi:https://doi.org/10.17188/1312832. https://www.osti.gov/servlets/purl/1312832. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1312832,
title = {Materials Data on Ba2LiFe2N3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBa2Fe2N3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.03 Å. Ba2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.79–2.93 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.83–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ba2+ and two equivalent Fe2+ atoms to form distorted NBa4Fe2 octahedra that share corners with eight equivalent NBa3LiFe2 octahedra and edges with six NBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 31–72°. In the second N3- site, N3- is bonded to one Li1+, three equivalent Ba2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing NBa3LiFe2 octahedra. The corner-sharing octahedra tilt angles range from 31–72°.},
doi = {10.17188/1312832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}