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Title: Materials Data on Li2Fe(PO4)2 by Materials Project

Abstract

Li2Fe(PO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–83°. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second Pmore » site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 31–67°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Li and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-762856
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; Li2Fe(PO4)2; Fe-Li-O-P
OSTI Identifier:
1292982
DOI:
10.17188/1292982

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2Fe(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292982.
Persson, Kristin, & Project, Materials. Materials Data on Li2Fe(PO4)2 by Materials Project. United States. doi:10.17188/1292982.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2Fe(PO4)2 by Materials Project". United States. doi:10.17188/1292982. https://www.osti.gov/servlets/purl/1292982. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1292982,
title = {Materials Data on Li2Fe(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2Fe(PO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–83°. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 31–67°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Li and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom.},
doi = {10.17188/1292982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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