Materials Data on Zn3CoS4 by Materials Project
CoZn3S4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Co–S bond lengths are 2.30 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Co2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Co2 tetrahedra.