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Title: Materials Data on LiCaFeF6 by Materials Project

Abstract

LiCaFeF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c 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 CaF6 octahedra and edges with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.07 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Ca–F bond lengths are 2.31 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–F bond lengths are 1.96 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Fe3+ atom.

Publication Date:
Other Number(s):
mp-1211093
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; LiCaFeF6; Ca-F-Fe-Li
OSTI Identifier:
1676632
DOI:
https://doi.org/10.17188/1676632

Citation Formats

The Materials Project. Materials Data on LiCaFeF6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676632.
The Materials Project. Materials Data on LiCaFeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1676632
The Materials Project. 2019. "Materials Data on LiCaFeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1676632. https://www.osti.gov/servlets/purl/1676632. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676632,
title = {Materials Data on LiCaFeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCaFeF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c 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 CaF6 octahedra and edges with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.07 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Ca–F bond lengths are 2.31 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–F bond lengths are 1.96 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Fe3+ atom.},
doi = {10.17188/1676632},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}