Materials Data on MnZnS2 by Materials Project

Abstract

MnZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Mn–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.39 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra.