Materials Data on ZnHgS2 by Materials Project

Abstract

HgZnS2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with six equivalent HgS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. All Hg–S bond lengths are 2.56 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent HgS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.43 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Hg2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Hg tetrahedra. In the second S2- site, S2- is bonded to three equivalent Hg2+ and one Zn2+ atom to form corner-sharing SZnHg3 tetrahedra.