Materials Data on Yb4MgMnS8 by Materials Project

MgYb4MnS8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Mg–S bond lengths are 2.45 Å. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent MgS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, and edges with six equivalent YbS6 octahedra. There are three shorter (2.69 Å) and three longer (2.98 Å) Yb–S bond lengths. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mn–S bond lengths are 2.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three equivalent Yb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Yb3+ and one Mn2+ atom.