Materials Data on CoCuNiS4 by Materials Project

CoNiCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NiS6 octahedra. There are two shorter (2.24 Å) and four longer (2.25 Å) Co–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CoS6 octahedra and corners with six equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Cu–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co4+, two equivalent Ni2+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SCoCuNi2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Co4+, one Ni2+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SCo2CuNi trigonal pyramids.