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Title: Materials Data on Li6Fe2C4SO16 by Materials Project

Abstract

Li6Fe2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Li–O bond distances ranging from 2.11–2.39 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share edges with six equivalent LiO6 octahedra. All Fe–O bond lengths are 2.15 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S4+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one S4+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one C4+ atom.

Publication Date:
Other Number(s):
mp-770599
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; Li6Fe2C4SO16; C-Fe-Li-O-S
OSTI Identifier:
1299913
DOI:
10.17188/1299913

Citation Formats

The Materials Project. Materials Data on Li6Fe2C4SO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299913.
The Materials Project. Materials Data on Li6Fe2C4SO16 by Materials Project. United States. doi:10.17188/1299913.
The Materials Project. 2020. "Materials Data on Li6Fe2C4SO16 by Materials Project". United States. doi:10.17188/1299913. https://www.osti.gov/servlets/purl/1299913. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1299913,
title = {Materials Data on Li6Fe2C4SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6Fe2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Li–O bond distances ranging from 2.11–2.39 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share edges with six equivalent LiO6 octahedra. All Fe–O bond lengths are 2.15 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S4+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one S4+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one C4+ atom.},
doi = {10.17188/1299913},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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