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Title: Materials Data on BaFe2S2O by Materials Project

Abstract

BaFe2S2O crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ba2+ is bonded in a distorted water-like geometry to six equivalent S2- and two equivalent O2- atoms. There are four shorter (3.33 Å) and two longer (3.54 Å) Ba–S bond lengths. Both Ba–O bond lengths are 2.66 Å. Fe2+ is bonded to three equivalent S2- and one O2- atom to form a mixture of distorted corner and edge-sharing FeS3O tetrahedra. There are one shorter (2.47 Å) and two longer (2.48 Å) Fe–S bond lengths. The Fe–O bond length is 1.94 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe2+ atoms. O2- is bonded to two equivalent Ba2+ and two equivalent Fe2+ atoms to form corner-sharing OBa2Fe2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1095213
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; BaFe2S2O; Ba-Fe-O-S
OSTI Identifier:
1734249
DOI:
https://doi.org/10.17188/1734249

Citation Formats

The Materials Project. Materials Data on BaFe2S2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734249.
The Materials Project. Materials Data on BaFe2S2O by Materials Project. United States. doi:https://doi.org/10.17188/1734249
The Materials Project. 2020. "Materials Data on BaFe2S2O by Materials Project". United States. doi:https://doi.org/10.17188/1734249. https://www.osti.gov/servlets/purl/1734249. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1734249,
title = {Materials Data on BaFe2S2O by Materials Project},
author = {The Materials Project},
abstractNote = {BaFe2S2O crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ba2+ is bonded in a distorted water-like geometry to six equivalent S2- and two equivalent O2- atoms. There are four shorter (3.33 Å) and two longer (3.54 Å) Ba–S bond lengths. Both Ba–O bond lengths are 2.66 Å. Fe2+ is bonded to three equivalent S2- and one O2- atom to form a mixture of distorted corner and edge-sharing FeS3O tetrahedra. There are one shorter (2.47 Å) and two longer (2.48 Å) Fe–S bond lengths. The Fe–O bond length is 1.94 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe2+ atoms. O2- is bonded to two equivalent Ba2+ and two equivalent Fe2+ atoms to form corner-sharing OBa2Fe2 tetrahedra.},
doi = {10.17188/1734249},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}