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Title: Materials Data on Li3Fe2F7 by Materials Project

Abstract

Li3Fe2F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra and edges with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Fe–F bond distances ranging from 1.97–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1-more » is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-777444
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; Li3Fe2F7; F-Fe-Li
OSTI Identifier:
1305077
DOI:
10.17188/1305077

Citation Formats

The Materials Project. Materials Data on Li3Fe2F7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1305077.
The Materials Project. Materials Data on Li3Fe2F7 by Materials Project. United States. doi:10.17188/1305077.
The Materials Project. 2017. "Materials Data on Li3Fe2F7 by Materials Project". United States. doi:10.17188/1305077. https://www.osti.gov/servlets/purl/1305077. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1305077,
title = {Materials Data on Li3Fe2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Fe2F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra and edges with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Fe–F bond distances ranging from 1.97–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra.},
doi = {10.17188/1305077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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