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Title: Materials Data on BaFe2Se3 by Materials Project

Abstract

BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.54 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1102153
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; BaFe2Se3; Ba-Fe-Se
OSTI Identifier:
1738522
DOI:
https://doi.org/10.17188/1738522

Citation Formats

The Materials Project. Materials Data on BaFe2Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738522.
The Materials Project. Materials Data on BaFe2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1738522
The Materials Project. 2020. "Materials Data on BaFe2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1738522. https://www.osti.gov/servlets/purl/1738522. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738522,
title = {Materials Data on BaFe2Se3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.54 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1738522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}