Cs2IrOCl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to two equivalent O(1), one Cl(1), and eight equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a distorted q6 geometry to two equivalent Cl(1) and eight equivalent Cl(2) atoms. Ir(1) is bonded in an octahedral geometry to one O(1), one Cl(1), and four equivalent Cl(2) atoms. O(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one Ir(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Ir(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Ir(1) atom.
Cs2IrOCl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to two equivalent O(1), one Cl(1), and eight equivalent Cl(2) atoms. Both Cs(1)-O(1) bond lengths are 3.66 Å. The Cs(1)-Cl(1) bond length is 4.09 Å. There are four shorter (3.62 Å) and four longer (3.65 Å) Cs(1)-Cl(2) bond lengths. In the second Cs site, Cs(2) is bonded in a distorted q6 geometry to two equivalent Cl(1) and eight equivalent Cl(2) atoms. Both Cs(2)-Cl(1) bond lengths are 3.61 Å. There are four shorter (3.63 Å) and four longer (3.89 Å) Cs(2)-Cl(2) bond lengths. Ir(1) is bonded in an octahedral geometry to one O(1), one Cl(1), and four equivalent Cl(2) atoms. The Ir(1)-O(1) bond length is 1.81 Å. The Ir(1)-Cl(1) bond length is 2.41 Å. All Ir(1)-Cl(2) bond lengths are 2.37 Å. O(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one Ir(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Ir(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Ir(1) atom.