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Title: Materials Data on LiFePO4 by Materials Project

Abstract

LiFePO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.15 Å) and four longer (2.17 Å) Li–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.16 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.56 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometrymore » to one Li1+, two equivalent Fe2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-772301
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; LiFePO4; Fe-Li-O-P
OSTI Identifier:
1301164
DOI:
10.17188/1301164

Citation Formats

The Materials Project. Materials Data on LiFePO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1301164.
The Materials Project. Materials Data on LiFePO4 by Materials Project. United States. doi:10.17188/1301164.
The Materials Project. 2017. "Materials Data on LiFePO4 by Materials Project". United States. doi:10.17188/1301164. https://www.osti.gov/servlets/purl/1301164. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1301164,
title = {Materials Data on LiFePO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFePO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.15 Å) and four longer (2.17 Å) Li–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.16 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.56 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe2+, and one P5+ atom.},
doi = {10.17188/1301164},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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