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Title: Materials Data on Li6FeCl8 by Materials Project

Abstract

Li6FeCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent FeCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Li–Cl bond lengths are 2.58 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Fe2+ atom to form ClLi4Fe square pyramids that share corners with nine equivalent ClLi4Fe square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4Fe square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-28828
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li6FeCl8; Cl-Fe-Li
OSTI Identifier:
1202874
DOI:
https://doi.org/10.17188/1202874

Citation Formats

The Materials Project. Materials Data on Li6FeCl8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202874.
The Materials Project. Materials Data on Li6FeCl8 by Materials Project. United States. doi:https://doi.org/10.17188/1202874
The Materials Project. 2020. "Materials Data on Li6FeCl8 by Materials Project". United States. doi:https://doi.org/10.17188/1202874. https://www.osti.gov/servlets/purl/1202874. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202874,
title = {Materials Data on Li6FeCl8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6FeCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent FeCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Li–Cl bond lengths are 2.58 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Fe2+ atom to form ClLi4Fe square pyramids that share corners with nine equivalent ClLi4Fe square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4Fe square pyramids.},
doi = {10.17188/1202874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}