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DOE OSTI · 1273868

Materials Data on Ba3Fe3Se7 by Materials Project

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Abstract

Ba3Fe3Se7 crystallizes in the hexagonal P6_3mc 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 3.23–3.85 Å. Fe+2.67+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ba2+ and one Fe+2.67+ atom to form distorted corner-sharing SeBa3Fe trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe+2.67+ atoms.

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36 MATERIALS SCIENCEBa-Fe-SeBa3Fe3Se7crystal structure

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2020-05-02. Materials Data on Ba3Fe3Se7 by Materials Project. https://doi.org/10.17188/1273868

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