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Title: Materials Data on Sr2(FeO2)3 by Materials Project

Abstract

Sr2(FeO2)3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted corner, edge, andmore » face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200902
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; Sr2(FeO2)3; Fe-O-Sr
OSTI Identifier:
1704999
DOI:
https://doi.org/10.17188/1704999

Citation Formats

The Materials Project. Materials Data on Sr2(FeO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1704999.
The Materials Project. Materials Data on Sr2(FeO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1704999
The Materials Project. 2020. "Materials Data on Sr2(FeO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1704999. https://www.osti.gov/servlets/purl/1704999. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1704999,
title = {Materials Data on Sr2(FeO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2(FeO2)3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe+2.67+ atoms.},
doi = {10.17188/1704999},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}