Materials Data on Co2NiS4 by Materials Project
NiCo2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.25 Å. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. S2- is bonded to three equivalent Co3+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCo3Ni trigonal pyramids.
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