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Title: Materials Data on Li4Fe3O8 by Materials Project

Abstract

Li4Fe3O8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.19 Å) and three longer (2.20 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There is one shorter (1.86 Å) and three longer (2.09 Å) Li–O bond length. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.06 Å) and three longer (2.07 Å) Li–O bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There is one shorter (1.86 Å) and three longer (2.09 Å) Li–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with four LiO6more » octahedra and edges with four equivalent FeO6 octahedra. There is four shorter (1.95 Å) and two longer (2.01 Å) Fe–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three equivalent Fe atoms. In the second O site, O is bonded to three Li and two equivalent Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three equivalent Fe atoms. In the fourth O site, O is bonded to three Li and two equivalent Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-775127
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:
1302798
DOI:
https://doi.org/10.17188/1302798

Citation Formats

The Materials Project. Materials Data on Li4Fe3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302798.
The Materials Project. Materials Data on Li4Fe3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1302798
The Materials Project. 2020. "Materials Data on Li4Fe3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1302798. https://www.osti.gov/servlets/purl/1302798. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302798,
title = {Materials Data on Li4Fe3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Fe3O8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.19 Å) and three longer (2.20 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There is one shorter (1.86 Å) and three longer (2.09 Å) Li–O bond length. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.06 Å) and three longer (2.07 Å) Li–O bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There is one shorter (1.86 Å) and three longer (2.09 Å) Li–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with four LiO6 octahedra and edges with four equivalent FeO6 octahedra. There is four shorter (1.95 Å) and two longer (2.01 Å) Fe–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three equivalent Fe atoms. In the second O site, O is bonded to three Li and two equivalent Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three equivalent Fe atoms. In the fourth O site, O is bonded to three Li and two equivalent Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 trigonal bipyramids.},
doi = {10.17188/1302798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}