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Title: Materials Data on NaFe(SO4)2 by Materials Project

Abstract

NaFe(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is one shorter (1.44 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150more » degrees geometry to one Fe3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210660
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; NaFe(SO4)2; Fe-Na-O-S
OSTI Identifier:
1692654
DOI:
https://doi.org/10.17188/1692654

Citation Formats

The Materials Project. Materials Data on NaFe(SO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1692654.
The Materials Project. Materials Data on NaFe(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1692654
The Materials Project. 2019. "Materials Data on NaFe(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1692654. https://www.osti.gov/servlets/purl/1692654. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1692654,
title = {Materials Data on NaFe(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaFe(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is one shorter (1.44 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom.},
doi = {10.17188/1692654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}