Materials Data on Th2FeS5 by Materials Project
FeTh2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.78–3.12 Å. Fe2+ is bonded to six S2- atoms to form corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.50 Å) and two longer (2.60 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Th4+ atoms to form distorted edge-sharing STh4 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Th4+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Fe2+ atoms.