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Title: Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There is two shorter (1.93 Å) and two longer (1.94 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–74°. There are a spread of Li–F bond distances ranging from 1.89–1.97 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 1.86–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–74°. There are a spread of Li–F bond distances ranging from 1.90–2.03 Å. There are four inequivalent Fe2+ sites. In the firstmore » Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with five LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.03–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with five LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with seven LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.16 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with seven LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-777622
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:
1305195
DOI:
10.17188/1305195

Citation Formats

The Materials Project. Materials Data on LiFeF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305195.
The Materials Project. Materials Data on LiFeF3 by Materials Project. United States. doi:10.17188/1305195.
The Materials Project. 2020. "Materials Data on LiFeF3 by Materials Project". United States. doi:10.17188/1305195. https://www.osti.gov/servlets/purl/1305195. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305195,
title = {Materials Data on LiFeF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There is two shorter (1.93 Å) and two longer (1.94 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–74°. There are a spread of Li–F bond distances ranging from 1.89–1.97 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 1.86–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–74°. There are a spread of Li–F bond distances ranging from 1.90–2.03 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with five LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.03–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with five LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with seven LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.16 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with seven LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.},
doi = {10.17188/1305195},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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