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Title: Materials Data on Li4Fe3O8 by Materials Project

Abstract

Li4Fe3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent O atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent FeO6 octahedra. All Li–O bond lengths are 2.03 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are two shorter (2.06 Å) and four longer (2.24 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are four shorter (1.93 Å) and two longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Li and three equivalent Fe atoms to form OLi3Fe3 octahedra that share corners with sixmore » equivalent OLi3Fe3 octahedra and edges with twelve equivalent OLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to three Li and two equivalent Fe atoms to form OLi3Fe2 square pyramids that share corners with nine equivalent OLi3Fe2 square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi3Fe2 square pyramids.« less

Publication Date:
Other Number(s):
mp-771986
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; Li4Fe3O8; Fe-Li-O
OSTI Identifier:
1300980
DOI:
10.17188/1300980

Citation Formats

The Materials Project. Materials Data on Li4Fe3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300980.
The Materials Project. Materials Data on Li4Fe3O8 by Materials Project. United States. doi:10.17188/1300980.
The Materials Project. 2020. "Materials Data on Li4Fe3O8 by Materials Project". United States. doi:10.17188/1300980. https://www.osti.gov/servlets/purl/1300980. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1300980,
title = {Materials Data on Li4Fe3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Fe3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent O atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent FeO6 octahedra. All Li–O bond lengths are 2.03 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are two shorter (2.06 Å) and four longer (2.24 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are four shorter (1.93 Å) and two longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Li and three equivalent Fe atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve equivalent OLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to three Li and two equivalent Fe atoms to form OLi3Fe2 square pyramids that share corners with nine equivalent OLi3Fe2 square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi3Fe2 square pyramids.},
doi = {10.17188/1300980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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