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Title: Materials Data on Li3ScF6 by Materials Project

Abstract

Li3ScF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent ScF6 octahedra. All Li–F bond lengths are 2.81 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.97 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.00 Å. F1- is bonded in a linear geometry to five Li1+ and one Sc3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1111282
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; Li3ScF6; F-Li-Sc
OSTI Identifier:
1652866
DOI:
https://doi.org/10.17188/1652866

Citation Formats

The Materials Project. Materials Data on Li3ScF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652866.
The Materials Project. Materials Data on Li3ScF6 by Materials Project. United States. doi:https://doi.org/10.17188/1652866
The Materials Project. 2020. "Materials Data on Li3ScF6 by Materials Project". United States. doi:https://doi.org/10.17188/1652866. https://www.osti.gov/servlets/purl/1652866. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652866,
title = {Materials Data on Li3ScF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3ScF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent ScF6 octahedra. All Li–F bond lengths are 2.81 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.97 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.00 Å. F1- is bonded in a linear geometry to five Li1+ and one Sc3+ atom.},
doi = {10.17188/1652866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}