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Title: Materials Data on BaLiF3 by Materials Project

Abstract

LiBaF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.03 Å. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with twelve equivalent BaF12 cuboctahedra, faces with six equivalent BaF12 cuboctahedra, and faces with eight equivalent LiF6 octahedra. All Ba–F bond lengths are 2.87 Å. F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-10250
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; BaLiF3; Ba-F-Li
OSTI Identifier:
1186848
DOI:
https://doi.org/10.17188/1186848

Citation Formats

The Materials Project. Materials Data on BaLiF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186848.
The Materials Project. Materials Data on BaLiF3 by Materials Project. United States. doi:https://doi.org/10.17188/1186848
The Materials Project. 2020. "Materials Data on BaLiF3 by Materials Project". United States. doi:https://doi.org/10.17188/1186848. https://www.osti.gov/servlets/purl/1186848. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1186848,
title = {Materials Data on BaLiF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBaF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.03 Å. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with twelve equivalent BaF12 cuboctahedra, faces with six equivalent BaF12 cuboctahedra, and faces with eight equivalent LiF6 octahedra. All Ba–F bond lengths are 2.87 Å. F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.},
doi = {10.17188/1186848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}