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Title: Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.03–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.07–2.72 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Fe–F bond distances ranging from 1.85–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There aremore » a spread of Fe–F bond distances ranging from 1.88–2.06 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-777891
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:
1305327
DOI:
10.17188/1305327

Citation Formats

The Materials Project. Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305327.
The Materials Project. Materials Data on LiFeF4 by Materials Project. United States. doi:10.17188/1305327.
The Materials Project. 2020. "Materials Data on LiFeF4 by Materials Project". United States. doi:10.17188/1305327. https://www.osti.gov/servlets/purl/1305327. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305327,
title = {Materials Data on LiFeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.03–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.07–2.72 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Fe–F bond distances ranging from 1.85–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Fe–F bond distances ranging from 1.88–2.06 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1305327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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