Materials Data on ZnFeS2 by Materials Project
FeZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.