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DOE OSTI · 1738522

Materials Data on BaFe2Se3 by Materials Project

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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.

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36 MATERIALS SCIENCEBa-Fe-SeBaFe2Se3crystal structure

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2020-05-02. Materials Data on BaFe2Se3 by Materials Project. https://doi.org/10.17188/1738522

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