Materials Data on Fe4Ni4PdS8 by Materials Project

Fe4PdNi4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent PdS6 octahedra, corners with six equivalent FeS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.17 Å) and three longer (2.19 Å) Fe–S bond lengths. Pd2+ is bonded to six equivalent S2- atoms to form PdS6 octahedra that share corners with twelve equivalent FeS4 tetrahedra and corners with twelve equivalent NiS4 tetrahedra. All Pd–S bond lengths are 2.50 Å. Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three equivalent PdS6 octahedra, corners with six equivalent NiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.14 Å) and three longer (2.20 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+, one Pd2+, and two equivalent Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Ni+1.50+ atoms.