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Title: Materials Data on BaLiAlF6 by Materials Project

Abstract

LiBaAlF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.22 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+, one Ba2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+, twomore » equivalent Ba2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-543044
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; BaLiAlF6; Al-Ba-F-Li
OSTI Identifier:
1266885
DOI:
10.17188/1266885

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaLiAlF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266885.
Persson, Kristin, & Project, Materials. Materials Data on BaLiAlF6 by Materials Project. United States. doi:10.17188/1266885.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaLiAlF6 by Materials Project". United States. doi:10.17188/1266885. https://www.osti.gov/servlets/purl/1266885. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266885,
title = {Materials Data on BaLiAlF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiBaAlF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.22 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+, one Ba2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom.},
doi = {10.17188/1266885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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