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

Abstract

Li2Fe(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å.more » In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. All P–O bond lengths are 1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, 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 2-coordinate geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697816
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:
1285225
DOI:
10.17188/1285225

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2Fe(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285225.
Persson, Kristin, & Project, Materials. Materials Data on Li2Fe(PO4)2 by Materials Project. United States. doi:10.17188/1285225.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2Fe(PO4)2 by Materials Project". United States. doi:10.17188/1285225. https://www.osti.gov/servlets/purl/1285225. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1285225,
title = {Materials Data on Li2Fe(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2Fe(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. All P–O bond lengths are 1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, 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 2-coordinate geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom.},
doi = {10.17188/1285225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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