Materials Data on MgZn3S4 by Materials Project

Abstract

MgZn3S4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six equivalent ZnS6 octahedra, edges with two equivalent MgS6 octahedra, and edges with ten ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–S bond lengths are 2.60 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with three equivalent ZnS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with nine ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Zn–S bond distances ranging from 2.53–2.58 Å. In the second Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent ZnS6 octahedra, edges with four equivalent MgS6 octahedra, and edges with eight ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.56 Å) and two longer (2.57 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and five Zn2+ atoms to form a mixture of edge and corner-sharing SMgZn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to two equivalent Mg2+ and four Zn2+ atoms to form a mixture of edge and corner-sharing SMg2Zn4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.