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Title: Materials Data on Li2FeCo3O8 by Materials Project

Abstract

Li2FeCo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. All Li–O bond lengths are 2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 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 11–14°. There are two shorter (2.15 Å) and four longer (2.16 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ ismore » bonded to six O2- atoms to form CoO6 octahedra that share corners with six 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 octahedra tilt angles range from 11–14°. There are four shorter (2.01 Å) and two longer (2.03 Å) Co–O bond lengths. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There is two shorter (1.89 Å) and four longer (1.90 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi2FeCo2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Co+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763922
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; Li2FeCo3O8; Co-Fe-Li-O
OSTI Identifier:
1294086
DOI:
https://doi.org/10.17188/1294086

Citation Formats

The Materials Project. Materials Data on Li2FeCo3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294086.
The Materials Project. Materials Data on Li2FeCo3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1294086
The Materials Project. 2020. "Materials Data on Li2FeCo3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1294086. https://www.osti.gov/servlets/purl/1294086. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1294086,
title = {Materials Data on Li2FeCo3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeCo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. All Li–O bond lengths are 2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 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 11–14°. There are two shorter (2.15 Å) and four longer (2.16 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six 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 octahedra tilt angles range from 11–14°. There are four shorter (2.01 Å) and two longer (2.03 Å) Co–O bond lengths. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There is two shorter (1.89 Å) and four longer (1.90 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi2FeCo2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Co+3.67+ atoms.},
doi = {10.17188/1294086},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}