Materials Data on MnHg4S5 by Materials Project

Abstract

MnHg4S5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight equivalent HgS4 tetrahedra. All Mn–S bond lengths are 2.45 Å. 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 four equivalent MnS4 tetrahedra and corners with eight HgS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.63 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.59 Å) Hg–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the third S2- site, S2- is bonded to two equivalent Mn2+ and two equivalent Hg2+ atoms to form corner-sharing SMn2Hg2 tetrahedra.