CsHgSbSe3 crystallizes in the orthorhombic Cmc2_1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Hg(1), two equivalent Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. Hg(1) is bonded to two equivalent Cs(1), one Se(1), one Se(2), and two equivalent Se(3) atoms to form distorted HgCs2Se4 tetrahedra that share corners with two equivalent Sb(1)Se5 square pyramids, edges with two equivalent Sb(1)Se5 square pyramids, and edges with two equivalent Hg(1)Cs2Se4 tetrahedra. Sb(1) is bonded to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms to form SbSe5 square pyramids that share corners with two equivalent Hg(1)Cs2Se4 tetrahedra, edges with two equivalent Sb(1)Se5 square pyramids, and edges with two equivalent Hg(1)Cs2Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), one Hg(1), and two equivalent Sb(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), one Hg(1), and two equivalent Sb(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Hg(1), and one Sb(1) atom.
CsHgSbSe3 crystallizes in the orthorhombic Cmc2_1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Hg(1), two equivalent Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. Both Cs(1)-Hg(1) bond lengths are 4.00 Å. Both Cs(1)-Se(3) bond lengths are 3.71 Å. There is one shorter (3.87 Å) and two longer (3.89 Å) Cs(1)-Se(1) bond lengths. There are two shorter (3.95 Å) and one longer (4.04 Å) Cs(1)-Se(2) bond length. Hg(1) is bonded to two equivalent Cs(1), one Se(1), one Se(2), and two equivalent Se(3) atoms to form distorted HgCs2Se4 tetrahedra that share corners with two equivalent Sb(1)Se5 square pyramids, edges with two equivalent Sb(1)Se5 square pyramids, and edges with two equivalent Hg(1)Cs2Se4 tetrahedra. The Hg(1)-Se(1) bond length is 2.63 Å. The Hg(1)-Se(2) bond length is 2.66 Å. Both Hg(1)-Se(3) bond lengths are 2.82 Å. Sb(1) is bonded to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms to form SbSe5 square pyramids that share corners with two equivalent Hg(1)Cs2Se4 tetrahedra, edges with two equivalent Sb(1)Se5 square pyramids, and edges with two equivalent Hg(1)Cs2Se4 tetrahedra. The Sb(1)-Se(3) bond length is 2.68 Å. Both Sb(1)-Se(1) bond lengths are 2.94 Å. Both Sb(1)-Se(2) bond lengths are 2.97 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), one Hg(1), and two equivalent Sb(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), one Hg(1), and two equivalent Sb(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Hg(1), and one Sb(1) atom.