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Title: Materials Data on NaFePO4 by Materials Project

Abstract

NaFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent NaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO6 octahedra and corners with four equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONa2FePmore » tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1192859
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; NaFePO4; Fe-Na-O-P
OSTI Identifier:
1680692
DOI:
https://doi.org/10.17188/1680692

Citation Formats

The Materials Project. Materials Data on NaFePO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680692.
The Materials Project. Materials Data on NaFePO4 by Materials Project. United States. doi:https://doi.org/10.17188/1680692
The Materials Project. 2020. "Materials Data on NaFePO4 by Materials Project". United States. doi:https://doi.org/10.17188/1680692. https://www.osti.gov/servlets/purl/1680692. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680692,
title = {Materials Data on NaFePO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent NaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO6 octahedra and corners with four equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONa2FeP tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe2+, and one P5+ atom.},
doi = {10.17188/1680692},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}