CsHgBr3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), two equivalent Br(4), and two equivalent Br(5) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Br(4), two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and three equivalent Br(5) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent Br(1) and two equivalent Br(5) atoms to form distorted corner-sharing HgBr4 trigonal pyramids. In the second Hg site, Hg(2) is bonded to one Br(2), one Br(3), one Br(4), and one Br(5) atom to form distorted corner-sharing HgBr4 trigonal pyramids. There are five inequivalent Br sites. In the first Br site, Br(3) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Hg(2) atom. In the second Br site, Br(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Hg(2) atoms to form corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedra are not tilted. In the third Br site, Br(5) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Hg(1), and one Hg(2) atom. In the fourth Br site, Br(1) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), and one Hg(1) atom. In the fifth Br site, Br(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Hg(2) atom.
CsHgBr3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), two equivalent Br(4), and two equivalent Br(5) atoms. Both Cs(1)-Br(1) bond lengths are 3.69 Å. Both Cs(1)-Br(2) bond lengths are 4.26 Å. Both Cs(1)-Br(3) bond lengths are 3.82 Å. Both Cs(1)-Br(4) bond lengths are 4.04 Å. Both Cs(1)-Br(5) bond lengths are 4.13 Å. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Br(4), two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and three equivalent Br(5) atoms. The Cs(2)-Br(4) bond length is 3.96 Å. There is one shorter (3.85 Å) and one longer (4.28 Å) Cs(2)-Br(1) bond length. There is one shorter (3.95 Å) and one longer (3.97 Å) Cs(2)-Br(2) bond length. There is one shorter (3.89 Å) and one longer (4.02 Å) Cs(2)-Br(3) bond length. There are two shorter (3.83 Å) and one longer (4.32 Å) Cs(2)-Br(5) bond length. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent Br(1) and two equivalent Br(5) atoms to form distorted corner-sharing HgBr4 trigonal pyramids. Both Hg(1)-Br(1) bond lengths are 2.53 Å. Both Hg(1)-Br(5) bond lengths are 2.89 Å. In the second Hg site, Hg(2) is bonded to one Br(2), one Br(3), one Br(4), and one Br(5) atom to form distorted corner-sharing HgBr4 trigonal pyramids. The Hg(2)-Br(2) bond length is 2.54 Å. The Hg(2)-Br(3) bond length is 2.54 Å. The Hg(2)-Br(4) bond length is 2.86 Å. The Hg(2)-Br(5) bond length is 2.84 Å. There are five inequivalent Br sites. In the first Br site, Br(3) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Hg(2) atom. In the second Br site, Br(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Hg(2) atoms to form corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedra are not tilted. In the third Br site, Br(5) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Hg(1), and one Hg(2) atom. In the fourth Br site, Br(1) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), and one Hg(1) atom. In the fifth Br site, Br(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Hg(2) atom.