Materials Data on MgZnS2 by Materials Project

Abstract

ZnMgS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Mg–S bond lengths are 2.45 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent MgS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. S2- is bonded to two equivalent Mg2+ and two equivalent Zn2+ atoms to form corner-sharing SMg2Zn2 tetrahedra.