CsCdOI3 crystallizes in the monoclinic Pc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted bent 120 degrees geometry to one O(1), one O(2), and one I(4) atom. In the second Cs site, Cs(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), and two equivalent I(6) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one I(1), one I(2), one I(3), and one I(4) atom to form corner-sharing CdI4 tetrahedra. In the second Cd site, Cd(2) is bonded to one I(3), one I(4), one I(5), and one I(6) atom to form corner-sharing CdI4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one I(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one I(1), and one I(2) atom. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to one Cd(1) and one O(2) atom. In the second I site, I(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one O(2) atom. In the third I site, I(3) is bonded in a water-like geometry to one Cd(1) and one Cd(2) atom. In the fourth I site, I(4) is bonded in a distorted L-shaped geometry to one Cs(1), one Cd(1), and one Cd(2) atom. In the fifth I site, I(5) is bonded in a distorted water-like geometry to one Cd(2) and one O(1) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to two equivalent Cs(2) and one Cd(2) atom.
CsCdOI3 crystallizes in the monoclinic Pc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted bent 120 degrees geometry to one O(1), one O(2), and one I(4) atom. The Cs(1)-O(1) bond length is 2.93 Å. The Cs(1)-O(2) bond length is 3.15 Å. The Cs(1)-I(4) bond length is 4.25 Å. In the second Cs site, Cs(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), and two equivalent I(6) atoms. The Cs(2)-O(1) bond length is 3.08 Å. The Cs(2)-O(2) bond length is 3.22 Å. There is one shorter (3.84 Å) and one longer (4.04 Å) Cs(2)-I(6) bond length. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one I(1), one I(2), one I(3), and one I(4) atom to form corner-sharing CdI4 tetrahedra. The Cd(1)-I(1) bond length is 2.83 Å. The Cd(1)-I(2) bond length is 2.80 Å. The Cd(1)-I(3) bond length is 2.90 Å. The Cd(1)-I(4) bond length is 2.90 Å. In the second Cd site, Cd(2) is bonded to one I(3), one I(4), one I(5), and one I(6) atom to form corner-sharing CdI4 tetrahedra. The Cd(2)-I(3) bond length is 2.83 Å. The Cd(2)-I(4) bond length is 2.85 Å. The Cd(2)-I(5) bond length is 2.91 Å. The Cd(2)-I(6) bond length is 2.77 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one I(5) atom. The O(1)-I(5) bond length is 1.93 Å. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one I(1), and one I(2) atom. The O(2)-I(1) bond length is 2.67 Å. The O(2)-I(2) bond length is 2.62 Å. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to one Cd(1) and one O(2) atom. In the second I site, I(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one O(2) atom. In the third I site, I(3) is bonded in a water-like geometry to one Cd(1) and one Cd(2) atom. In the fourth I site, I(4) is bonded in a distorted L-shaped geometry to one Cs(1), one Cd(1), and one Cd(2) atom. In the fifth I site, I(5) is bonded in a distorted water-like geometry to one Cd(2) and one O(1) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to two equivalent Cs(2) and one Cd(2) atom.