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Title: Materials Data on LiFeCO4 by Materials Project

Abstract

LiFeCO4 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.96 Å) Fe–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-762000
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; LiFeCO4; C-Fe-Li-O
OSTI Identifier:
1292394
DOI:
https://doi.org/10.17188/1292394

Citation Formats

The Materials Project. Materials Data on LiFeCO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1292394.
The Materials Project. Materials Data on LiFeCO4 by Materials Project. United States. doi:https://doi.org/10.17188/1292394
The Materials Project. 2017. "Materials Data on LiFeCO4 by Materials Project". United States. doi:https://doi.org/10.17188/1292394. https://www.osti.gov/servlets/purl/1292394. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1292394,
title = {Materials Data on LiFeCO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeCO4 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.96 Å) Fe–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1292394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}