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Title: Materials Data on LiFeO2 by Materials Project

Abstract

LiFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.07 Å) and two longer (2.36 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.04 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edgemore » and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.« less

Publication Date:
Other Number(s):
mp-18782
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; LiFeO2; Fe-Li-O
OSTI Identifier:
1193478
DOI:
https://doi.org/10.17188/1193478

Citation Formats

The Materials Project. Materials Data on LiFeO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193478.
The Materials Project. Materials Data on LiFeO2 by Materials Project. United States. doi:https://doi.org/10.17188/1193478
The Materials Project. 2020. "Materials Data on LiFeO2 by Materials Project". United States. doi:https://doi.org/10.17188/1193478. https://www.osti.gov/servlets/purl/1193478. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1193478,
title = {Materials Data on LiFeO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.07 Å) and two longer (2.36 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.04 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.},
doi = {10.17188/1193478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}