Ba2HgS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Hg(1) is bonded to one S(1), one S(3), 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 one Ba(1), four equivalent Ba(2), and one Hg(1) atom to form a mixture of face, edge, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedral tilt angles range from 22-57°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Hg(1) atoms. In the third S site, S(3) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Hg(1) atom to form a mixture of distorted face, edge, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedral tilt angles range from 51-57°.
Ba2HgS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. The Ba(1)-S(1) bond length is 3.23 Å. There are two shorter (3.27 Å) and one longer (3.43 Å) Ba(1)-S(2) bond length. There are two shorter (3.14 Å) and one longer (3.28 Å) Ba(1)-S(3) bond length. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. The Ba(2)-S(2) bond length is 3.34 Å. Both Ba(2)-S(3) bond lengths are 3.35 Å. All Ba(2)-S(1) bond lengths are 3.24 Å. Hg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing HgS4 tetrahedra. The Hg(1)-S(1) bond length is 2.58 Å. The Hg(1)-S(3) bond length is 2.56 Å. Both Hg(1)-S(2) bond lengths are 2.61 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), four equivalent Ba(2), and one Hg(1) atom to form a mixture of face, edge, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedral tilt angles range from 22-57°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Hg(1) atoms. In the third S site, S(3) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Hg(1) atom to form a mixture of distorted face, edge, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedral tilt angles range from 51-57°.