Materials Data on U2FeS5 by Materials Project

Abstract

U2FeS5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.63–3.11 Å. Fe3+ is bonded to six S2- atoms to form corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–S bond distances ranging from 2.41–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent U+3.50+ and one Fe3+ atom. In the third S2- site, S2- is bonded to four equivalent U+3.50+ atoms to form distorted edge-sharing SU4 trigonal pyramids.