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Title: Materials Data on LiFe2(P2O7)2 by Materials Project

Abstract

LiFe2(P2O7)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.28 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 a cornercorner with one LiO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–66°.more » There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one 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 distorted trigonal planar geometry to one Li, one Fe, and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200149
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; LiFe2(P2O7)2; Fe-Li-O-P
OSTI Identifier:
1733179
DOI:
https://doi.org/10.17188/1733179

Citation Formats

The Materials Project. Materials Data on LiFe2(P2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733179.
The Materials Project. Materials Data on LiFe2(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1733179
The Materials Project. 2020. "Materials Data on LiFe2(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1733179. https://www.osti.gov/servlets/purl/1733179. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1733179,
title = {Materials Data on LiFe2(P2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2(P2O7)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.28 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 a cornercorner with one LiO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one 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 distorted trigonal planar geometry to one Li, one Fe, and one P atom.},
doi = {10.17188/1733179},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}