Materials Data on MgZn3S4 by Materials Project

Abstract

MgZn3S4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with two equivalent MgS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are a spread of Mg–S bond distances ranging from 2.42–2.46 Å. There are three 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 MgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent MgS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.38 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing SMgZn3 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to two equivalent Mg2+ and two Zn2+ atoms to form corner-sharing SMg2Zn2 tetrahedra. In the fourth S2- site, S2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing SMgZn3 tetrahedra.