U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- 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}
}