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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 four equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.41 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Fe–O bond distances ranging from 2.11–2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-746030
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:
1288434
DOI:
https://doi.org/10.17188/1288434

Citation Formats

The Materials Project. Materials Data on NaFePO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288434.
The Materials Project. Materials Data on NaFePO4 by Materials Project. United States. doi:https://doi.org/10.17188/1288434
The Materials Project. 2020. "Materials Data on NaFePO4 by Materials Project". United States. doi:https://doi.org/10.17188/1288434. https://www.osti.gov/servlets/purl/1288434. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1288434,
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 four equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.41 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Fe–O bond distances ranging from 2.11–2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe2+, and one P5+ atom.},
doi = {10.17188/1288434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}