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Title: Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 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 trigonal pyramids that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Li–F bond distances ranging from 1.85–2.11 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–F bond distances ranging from 2.02–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Fe2+ atoms.

Publication Date:
Other Number(s):
mp-777899
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; LiFeF3; F-Fe-Li
OSTI Identifier:
1305335
DOI:
10.17188/1305335

Citation Formats

The Materials Project. Materials Data on LiFeF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305335.
The Materials Project. Materials Data on LiFeF3 by Materials Project. United States. doi:10.17188/1305335.
The Materials Project. 2020. "Materials Data on LiFeF3 by Materials Project". United States. doi:10.17188/1305335. https://www.osti.gov/servlets/purl/1305335. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305335,
title = {Materials Data on LiFeF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF3 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 trigonal pyramids that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Li–F bond distances ranging from 1.85–2.11 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–F bond distances ranging from 2.02–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1305335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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