Hg2TeS is Clathrate-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to three equivalent Te(1) and one S(1) atom to form HgTe3S tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. In the second Hg site, Hg(2) is bonded to one Te(1) and three equivalent S(1) atoms to form HgTeS3 tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. Te(1) is bonded to one Hg(2) and three equivalent Hg(1) atoms to form TeHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra. S(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra.
Hg2TeS is Clathrate-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to three equivalent Te(1) and one S(1) atom to form HgTe3S tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. All Hg(1)-Te(1) bond lengths are 2.83 Å. The Hg(1)-S(1) bond length is 2.58 Å. In the second Hg site, Hg(2) is bonded to one Te(1) and three equivalent S(1) atoms to form HgTeS3 tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. The Hg(2)-Te(1) bond length is 2.87 Å. All Hg(2)-S(1) bond lengths are 2.70 Å. Te(1) is bonded to one Hg(2) and three equivalent Hg(1) atoms to form TeHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra. S(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra.