Cs2Hg6S7 crystallizes in the tetragonal P4_2nm space group. Cs(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), and four equivalent S(3) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one S(2) and two equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded to one S(1) and three equivalent S(3) atoms to form distorted corner-sharing HgS4 trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Hg(1), and two equivalent Hg(2) atoms. In the second S site, S(2) is bonded to two equivalent Cs(1) and two equivalent Hg(1) atoms to form distorted corner-sharing SCs2Hg2 tetrahedra. In the third S site, S(3) is bonded to two equivalent Cs(1) and three equivalent Hg(2) atoms to form distorted SCs2Hg3 square pyramids that share corners with six equivalent S(3)Cs2Hg3 square pyramids, corners with two equivalent S(2)Cs2Hg2 tetrahedra, and edges with three equivalent S(3)Cs2Hg3 square pyramids.
Cs2Hg6S7 crystallizes in the tetragonal P4_2nm space group. Cs(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), and four equivalent S(3) atoms. The Cs(1)-S(2) bond length is 3.62 Å. There is one shorter (3.61 Å) and one longer (3.63 Å) Cs(1)-S(1) bond length. There are two shorter (3.54 Å) and two longer (3.57 Å) Cs(1)-S(3) bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one S(2) and two equivalent S(1) atoms. The Hg(1)-S(2) bond length is 2.38 Å. There is one shorter (2.37 Å) and one longer (3.08 Å) Hg(1)-S(1) bond length. In the second Hg site, Hg(2) is bonded to one S(1) and three equivalent S(3) atoms to form distorted corner-sharing HgS4 trigonal pyramids. The Hg(2)-S(1) bond length is 2.80 Å. There are a spread of Hg(2)-S(3) bond distances ranging from 2.50-2.57 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Hg(1), and two equivalent Hg(2) atoms. In the second S site, S(2) is bonded to two equivalent Cs(1) and two equivalent Hg(1) atoms to form distorted corner-sharing SCs2Hg2 tetrahedra. In the third S site, S(3) is bonded to two equivalent Cs(1) and three equivalent Hg(2) atoms to form distorted SCs2Hg3 square pyramids that share corners with six equivalent S(3)Cs2Hg3 square pyramids, corners with two equivalent S(2)Cs2Hg2 tetrahedra, and edges with three equivalent S(3)Cs2Hg3 square pyramids.