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Title: Materials Data on LiFe(CoO3)2 by Materials Project

Abstract

LiFe(CoO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are four shorter (2.13 Å) and two longer (2.20 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.01 Å) and four longer (2.03 Å) Fe–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are three inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi2Fe2Co square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Co4+ atoms.« less

Publication Date:
Other Number(s):
mp-763429
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; LiFe(CoO3)2; Co-Fe-Li-O
OSTI Identifier:
1293511
DOI:
https://doi.org/10.17188/1293511

Citation Formats

The Materials Project. Materials Data on LiFe(CoO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293511.
The Materials Project. Materials Data on LiFe(CoO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1293511
The Materials Project. 2020. "Materials Data on LiFe(CoO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1293511. https://www.osti.gov/servlets/purl/1293511. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1293511,
title = {Materials Data on LiFe(CoO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe(CoO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are four shorter (2.13 Å) and two longer (2.20 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.01 Å) and four longer (2.03 Å) Fe–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi2Fe2Co square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Co4+ atoms.},
doi = {10.17188/1293511},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}