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DOE OSTI · 1654770

Materials Data on UFeSe3 by Materials Project

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Abstract

UFeSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–3.14 Å. Fe3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.50 Å) and four longer (2.63 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent U3+ and two equivalent Fe3+ atoms to form distorted corner-sharing SeU2Fe2 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureFe-Se-UUFeSe3

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2020-07-14. Materials Data on UFeSe3 by Materials Project. https://doi.org/10.17188/1654770

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