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Title: Materials Data on LiFe4(PO4)3 by Materials Project

Abstract

LiFe4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.62 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalentmore » O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2FeP trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-704186
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; LiFe4(PO4)3; Fe-Li-O-P
OSTI Identifier:
1285679
DOI:
https://doi.org/10.17188/1285679

Citation Formats

The Materials Project. Materials Data on LiFe4(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285679.
The Materials Project. Materials Data on LiFe4(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1285679
The Materials Project. 2020. "Materials Data on LiFe4(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1285679. https://www.osti.gov/servlets/purl/1285679. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1285679,
title = {Materials Data on LiFe4(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.62 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2FeP trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one P5+ atom.},
doi = {10.17188/1285679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}