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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. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra, corners with three equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, and edges with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.10–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share a cornercorner with one FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 2.01–2.10 Å. There are four inequivalent F1- sites. Inmore » 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 equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776648
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:
1304348
DOI:
10.17188/1304348

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2Fe3F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304348.
Persson, Kristin, & Project, Materials. Materials Data on Li2Fe3F8 by Materials Project. United States. doi:10.17188/1304348.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2Fe3F8 by Materials Project". United States. doi:10.17188/1304348. https://www.osti.gov/servlets/purl/1304348. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1304348,
title = {Materials Data on Li2Fe3F8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra, corners with three equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, and edges with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.10–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share a cornercorner with one FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 2.01–2.10 Å. There are four 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 equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped 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.},
doi = {10.17188/1304348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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