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Title: Materials Data on BaSr4(FeO2)5 by Materials Project

Abstract

BaSr4(FeO2)5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.69 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.69 Å) Sr–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, twomore » equivalent Sr2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.« less

Authors:
Publication Date:
Other Number(s):
mp-1227731
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; BaSr4(FeO2)5; Ba-Fe-O-Sr
OSTI Identifier:
1663056
DOI:
https://doi.org/10.17188/1663056

Citation Formats

The Materials Project. Materials Data on BaSr4(FeO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663056.
The Materials Project. Materials Data on BaSr4(FeO2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1663056
The Materials Project. 2020. "Materials Data on BaSr4(FeO2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1663056. https://www.osti.gov/servlets/purl/1663056. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1663056,
title = {Materials Data on BaSr4(FeO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr4(FeO2)5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.69 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.69 Å) Sr–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.},
doi = {10.17188/1663056},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}