Materials Data on Yb3Fe3S8 by Materials Project

Yb3Fe3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb+2.33+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent YbS6 octahedra. There are two shorter (2.72 Å) and four longer (2.77 Å) Yb–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are one shorter (2.18 Å) and three longer (2.32 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent YbS6 octahedra. All Fe–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb+2.33+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Yb+2.33+ and two Fe3+ atoms.