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Title: Materials Data on Li2Fe3F8 by Materials Project

Abstract

Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra and corners with five FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Li–F bond distances ranging from 1.91–1.94 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one FeF6 octahedra, corners with five FeF5 trigonal bipyramids, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five LiF4 tetrahedra, a cornercorner with one FeF5 trigonal bipyramid, 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 2.02–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1-more » atoms to form FeF5 trigonal bipyramids that share corners with two equivalent FeF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one FeF5 trigonal bipyramid, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–F bond distances ranging from 1.98–2.15 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 2.02–2.23 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. 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 in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the eighth 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-776727
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; Li2Fe3F8; F-Fe-Li
OSTI Identifier:
1304406
DOI:
10.17188/1304406

Citation Formats

The Materials Project. Materials Data on Li2Fe3F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304406.
The Materials Project. Materials Data on Li2Fe3F8 by Materials Project. United States. doi:10.17188/1304406.
The Materials Project. 2020. "Materials Data on Li2Fe3F8 by Materials Project". United States. doi:10.17188/1304406. https://www.osti.gov/servlets/purl/1304406. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304406,
title = {Materials Data on Li2Fe3F8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra and corners with five FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Li–F bond distances ranging from 1.91–1.94 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one FeF6 octahedra, corners with five FeF5 trigonal bipyramids, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five LiF4 tetrahedra, a cornercorner with one FeF5 trigonal bipyramid, 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 2.02–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent FeF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one FeF5 trigonal bipyramid, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–F bond distances ranging from 1.98–2.15 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 2.02–2.23 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. 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 in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.},
doi = {10.17188/1304406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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