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DOE OSTI · 1284049

Materials Data on Fe3Se4 by Materials Project

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Abstract

Fe3Se4 crystallizes in the triclinic P-1 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 in a 4-coordinate geometry to four Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.59 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.32 Å) and two longer (2.41 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Fe+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted linear geometry to two Fe+2.67+ atoms.

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36 MATERIALS SCIENCEcrystal structureFe-SeFe3Se4

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2020-07-23. Materials Data on Fe3Se4 by Materials Project. https://doi.org/10.17188/1284049

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