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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe3Se4 by Materials Project

Fe3Se4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe3Se4 sheet oriented in the (0, 0, 1) direction. 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 corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.40 Å) and three longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.53 Å) and two longer (2.55 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeFe6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Se4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Se4 by Materials Project

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.

36 MATERIALS SCIENCE↗