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Title: Materials Data on BaSr(FeO2)4 by Materials Project

Abstract

BaSr(FeO2)4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.15 Å. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Fe–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the fourth O2-more » site, O2- is bonded to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms to form distorted corner-sharing OBaSrFe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sr2+, and two Fe3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228024
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; BaSr(FeO2)4; Ba-Fe-O-Sr
OSTI Identifier:
1711826
DOI:
https://doi.org/10.17188/1711826

Citation Formats

The Materials Project. Materials Data on BaSr(FeO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711826.
The Materials Project. Materials Data on BaSr(FeO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1711826
The Materials Project. 2020. "Materials Data on BaSr(FeO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1711826. https://www.osti.gov/servlets/purl/1711826. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711826,
title = {Materials Data on BaSr(FeO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr(FeO2)4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.15 Å. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Fe–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms to form distorted corner-sharing OBaSrFe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sr2+, and two Fe3+ atoms.},
doi = {10.17188/1711826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}