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Title: Materials Data on Na2Fe(SO6)2 by Materials Project

Abstract

Na2Fe(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Fe–O bond distances ranging from 1.83–2.15 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry tomore » one Na and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Fe atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210951
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; Na2Fe(SO6)2; Fe-Na-O-S
OSTI Identifier:
1680387
DOI:
https://doi.org/10.17188/1680387

Citation Formats

The Materials Project. Materials Data on Na2Fe(SO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680387.
The Materials Project. Materials Data on Na2Fe(SO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680387
The Materials Project. 2019. "Materials Data on Na2Fe(SO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680387. https://www.osti.gov/servlets/purl/1680387. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680387,
title = {Materials Data on Na2Fe(SO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Fe(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Fe–O bond distances ranging from 1.83–2.15 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Fe atom.},
doi = {10.17188/1680387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}