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DOE OSTI · 1719173

Materials Data on KFe2Se3 by Materials Project

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Abstract

KFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.75 Å. Fe+2.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.31 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 K1+ and four equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms.

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36 MATERIALS SCIENCEcrystal structureFe-K-SeKFe2Se3

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2020-05-03. Materials Data on KFe2Se3 by Materials Project. https://doi.org/10.17188/1719173

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