Materials Data on UFeS3 by Materials Project
UFeS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–2.89 Å. Fe3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.28 Å) and four longer (2.34 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent U3+ and two equivalent Fe3+ atoms.
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