Co5NiS8 is Spinel-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CoS6 octahedra that share corners with three equivalent Co(2)S4 tetrahedra, corners with three equivalent Ni(1)S4 tetrahedra, and edges with six equivalent Co(1)S6 octahedra. In the second Co site, Co(2) is bonded to four equivalent S(2) atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with twelve equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Co(1) and one Ni(1) atom to form distorted SCo3Ni trigonal pyramids that share corners with three equivalent S(1)Co3Ni trigonal pyramids, corners with nine equivalent S(2)Co4 trigonal pyramids, and edges with three equivalent S(1)Co3Ni trigonal pyramids. In the second S site, S(2) is bonded to one Co(2) and three equivalent Co(1) atoms to form distorted SCo4 trigonal pyramids that share corners with three equivalent S(2)Co4 trigonal pyramids, corners with nine equivalent S(1)Co3Ni trigonal pyramids, and edges with three equivalent S(2)Co4 trigonal pyramids.
Co5NiS8 is Spinel-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CoS6 octahedra that share corners with three equivalent Co(2)S4 tetrahedra, corners with three equivalent Ni(1)S4 tetrahedra, and edges with six equivalent Co(1)S6 octahedra. All Co(1)-S(1) bond lengths are 2.25 Å. All Co(1)-S(2) bond lengths are 2.25 Å. In the second Co site, Co(2) is bonded to four equivalent S(2) atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co(2)-S(2) bond lengths are 2.20 Å. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with twelve equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni(1)-S(1) bond lengths are 2.19 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Co(1) and one Ni(1) atom to form distorted SCo3Ni trigonal pyramids that share corners with three equivalent S(1)Co3Ni trigonal pyramids, corners with nine equivalent S(2)Co4 trigonal pyramids, and edges with three equivalent S(1)Co3Ni trigonal pyramids. In the second S site, S(2) is bonded to one Co(2) and three equivalent Co(1) atoms to form distorted SCo4 trigonal pyramids that share corners with three equivalent S(2)Co4 trigonal pyramids, corners with nine equivalent S(1)Co3Ni trigonal pyramids, and edges with three equivalent S(2)Co4 trigonal pyramids.