Materials Data on MnHg2S3 by Materials Project

Abstract

MnHg2S3 is Enargite-like structured and crystallizes in the trigonal P3m1 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 HgS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.49 Å) Mn–S bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.59 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.60 Å) Hg–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Mn2+ and one Hg2+ atom to form corner-sharing SMn3Hg tetrahedra. In the third S2- site, S2- is bonded to one Mn2+ and three equivalent Hg2+ atoms to form corner-sharing SMnHg3 tetrahedra.