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DOE OSTI · 1201977

Materials Data on Fe3Se4 by Materials Project

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Abstract

Fe3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.39 Å) and four longer (2.43 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–Se bond distances ranging from 2.37–2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Fe+2.67+ atoms.

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36 MATERIALS SCIENCEcrystal structureFe-SeFe3Se4

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2020-07-14. Materials Data on Fe3Se4 by Materials Project. https://doi.org/10.17188/1201977

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