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Title: Materials Data on Na2FePO4F by Materials Project

Abstract

Na2FePO4F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. There are one shorter (2.38 Å) and one longer (2.55 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.84 Å. There are one shorter (2.36 Å) and one longer (2.44 Å) Na–F bond lengths. Fe2+ is bonded to four O2- and two F1- atoms to form distorted FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Fe–O bond distances ranging from 2.07–2.21 Å. There are one shorter (2.13 Å) and one longer (2.20 Å) Fe–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tiltmore » angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded to two Na1+, one Fe2+, and one P5+ atom to form distorted ONa2FeP tetrahedra that share corners with six FNa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Fe2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two equivalent Fe2+ atoms to form FNa4Fe2 octahedra that share corners with six equivalent ONa2FeP tetrahedra and faces with two equivalent FNa4Fe2 octahedra. In the second F1- site, F1- is bonded to four Na1+ and two equivalent Fe2+ atoms to form distorted FNa4Fe2 octahedra that share corners with six equivalent ONa2FeP tetrahedra and faces with two equivalent FNa4Fe2 octahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1194940
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; Na2FePO4F; F-Fe-Na-O-P
OSTI Identifier:
1746461
DOI:
https://doi.org/10.17188/1746461

Citation Formats

The Materials Project. Materials Data on Na2FePO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746461.
The Materials Project. Materials Data on Na2FePO4F by Materials Project. United States. doi:https://doi.org/10.17188/1746461
The Materials Project. 2020. "Materials Data on Na2FePO4F by Materials Project". United States. doi:https://doi.org/10.17188/1746461. https://www.osti.gov/servlets/purl/1746461. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1746461,
title = {Materials Data on Na2FePO4F by Materials Project},
author = {The Materials Project},
abstractNote = {Na2FePO4F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. There are one shorter (2.38 Å) and one longer (2.55 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.84 Å. There are one shorter (2.36 Å) and one longer (2.44 Å) Na–F bond lengths. Fe2+ is bonded to four O2- and two F1- atoms to form distorted FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Fe–O bond distances ranging from 2.07–2.21 Å. There are one shorter (2.13 Å) and one longer (2.20 Å) Fe–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded to two Na1+, one Fe2+, and one P5+ atom to form distorted ONa2FeP tetrahedra that share corners with six FNa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Fe2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two equivalent Fe2+ atoms to form FNa4Fe2 octahedra that share corners with six equivalent ONa2FeP tetrahedra and faces with two equivalent FNa4Fe2 octahedra. In the second F1- site, F1- is bonded to four Na1+ and two equivalent Fe2+ atoms to form distorted FNa4Fe2 octahedra that share corners with six equivalent ONa2FeP tetrahedra and faces with two equivalent FNa4Fe2 octahedra.},
doi = {10.17188/1746461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}