Materials Data on MnHgS2 by Materials Project

Abstract

MnHgS2 is Enargite-like structured and crystallizes in the trigonal R3m 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 HgS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.47 Å) Mn–S bond lengths. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent HgS4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.58 Å) Hg–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Hg2+ atom to form corner-sharing SMn3Hg tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three equivalent Hg2+ atoms to form corner-sharing SMnHg3 tetrahedra.