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Title: Materials Data on Na2LiAlF6 by Materials Project

Abstract

Na2LiAlF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Li–F bond distances ranging from 2.06–2.09 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is four shorter (1.83 Å) and two longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6604
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; Na2LiAlF6; Al-F-Li-Na
OSTI Identifier:
1281388
DOI:
10.17188/1281388

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2LiAlF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281388.
Persson, Kristin, & Project, Materials. Materials Data on Na2LiAlF6 by Materials Project. United States. doi:10.17188/1281388.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2LiAlF6 by Materials Project". United States. doi:10.17188/1281388. https://www.osti.gov/servlets/purl/1281388. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1281388,
title = {Materials Data on Na2LiAlF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2LiAlF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Li–F bond distances ranging from 2.06–2.09 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is four shorter (1.83 Å) and two longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom.},
doi = {10.17188/1281388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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