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Title: Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and corners with two equivalent FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Li–F bond distances ranging from 1.82–2.00 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra and a cornercorner with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Li–F bond distances ranging from 1.81–2.00 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra and corners with two equivalent FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Li–F bond distances ranging from 1.83–2.07 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4more » tetrahedra, an edgeedge with one FeF6 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.85–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.87–2.29 Å. In the third Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with five LiF4 tetrahedra and edges with two FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.83–2.05 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-777700
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:
1305257
DOI:
10.17188/1305257

Citation Formats

The Materials Project. Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305257.
The Materials Project. Materials Data on LiFeF4 by Materials Project. United States. doi:10.17188/1305257.
The Materials Project. 2020. "Materials Data on LiFeF4 by Materials Project". United States. doi:10.17188/1305257. https://www.osti.gov/servlets/purl/1305257. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305257,
title = {Materials Data on LiFeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and corners with two equivalent FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Li–F bond distances ranging from 1.82–2.00 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra and a cornercorner with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Li–F bond distances ranging from 1.81–2.00 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra and corners with two equivalent FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Li–F bond distances ranging from 1.83–2.07 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.85–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.87–2.29 Å. In the third Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with five LiF4 tetrahedra and edges with two FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.83–2.05 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.},
doi = {10.17188/1305257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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