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Title: Materials Data on LiFePO4 by Materials Project

Abstract

LiFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. There are three shorter (2.05 Å) and one longer (2.19 Å) Li–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one P5+ atom to formmore » distorted corner-sharing OLiFe2P tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1308826
Report Number(s):
mp-850917
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiFePO4; Fe-Li-O-P

Citation Formats

The Materials Project. Materials Data on LiFePO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308826.
The Materials Project. Materials Data on LiFePO4 by Materials Project. United States. https://doi.org/10.17188/1308826
The Materials Project. Mon . "Materials Data on LiFePO4 by Materials Project". United States. https://doi.org/10.17188/1308826. https://www.osti.gov/servlets/purl/1308826.
@article{osti_1308826,
title = {Materials Data on LiFePO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. There are three shorter (2.05 Å) and one longer (2.19 Å) Li–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one P5+ atom to form distorted corner-sharing OLiFe2P tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one P5+ atom.},
doi = {10.17188/1308826},
url = {https://www.osti.gov/biblio/1308826}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}