MnHg4S5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. Mn(1) is bonded to four equivalent S(3) atoms to form MnS4 tetrahedra that share corners with four equivalent Mn(1)S4 tetrahedra and corners with eight equivalent Hg(1)S4 tetrahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with four equivalent Mn(1)S4 tetrahedra, corners with four equivalent Hg(1)S4 tetrahedra, and corners with four equivalent Hg(2)S4 tetrahedra. In the second Hg site, Hg(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing HgS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Hg(2) atoms to form corner-sharing SHg4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Hg(1) and two equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with four equivalent S(1)Hg4 tetrahedra, corners with four equivalent S(2)Hg4 tetrahedra, and corners with four equivalent S(3)Mn2Hg2 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mn(1) and two equivalent Hg(1) atoms to form SMn2Hg2 tetrahedra that share corners with four equivalent S(2)Hg4 tetrahedra and corners with eight equivalent S(3)Mn2Hg2 tetrahedra.
MnHg4S5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. Mn(1) is bonded to four equivalent S(3) atoms to form MnS4 tetrahedra that share corners with four equivalent Mn(1)S4 tetrahedra and corners with eight equivalent Hg(1)S4 tetrahedra. All Mn(1)-S(3) bond lengths are 2.45 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with four equivalent Mn(1)S4 tetrahedra, corners with four equivalent Hg(1)S4 tetrahedra, and corners with four equivalent Hg(2)S4 tetrahedra. Both Hg(1)-S(2) bond lengths are 2.59 Å. Both Hg(1)-S(3) bond lengths are 2.63 Å. In the second Hg site, Hg(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing HgS4 tetrahedra. Both Hg(2)-S(1) bond lengths are 2.57 Å. Both Hg(2)-S(2) bond lengths are 2.59 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Hg(2) atoms to form corner-sharing SHg4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Hg(1) and two equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with four equivalent S(1)Hg4 tetrahedra, corners with four equivalent S(2)Hg4 tetrahedra, and corners with four equivalent S(3)Mn2Hg2 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mn(1) and two equivalent Hg(1) atoms to form SMn2Hg2 tetrahedra that share corners with four equivalent S(2)Hg4 tetrahedra and corners with eight equivalent S(3)Mn2Hg2 tetrahedra.