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Title: Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiFeF4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with six equivalent FeF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Li–F bond distances ranging from 2.02–2.05 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF5 square pyramids and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.91–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+more » atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777559
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; LiFeF4; F-Fe-Li
OSTI Identifier:
1305169
DOI:
10.17188/1305169

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305169.
Persson, Kristin, & Project, Materials. Materials Data on LiFeF4 by Materials Project. United States. doi:10.17188/1305169.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiFeF4 by Materials Project". United States. doi:10.17188/1305169. https://www.osti.gov/servlets/purl/1305169. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305169,
title = {Materials Data on LiFeF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiFeF4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with six equivalent FeF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Li–F bond distances ranging from 2.02–2.05 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF5 square pyramids and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.91–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.},
doi = {10.17188/1305169},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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