CsCu2I3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(1) and six equivalent I(2) atoms. Cu(1) is bonded to two equivalent I(1) and two equivalent I(2) atoms to form a mixture of distorted edge and corner-sharing CuI4 tetrahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1) and four equivalent Cu(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms.
CsCu2I3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(1) and six equivalent I(2) atoms. Both Cs(1)-I(1) bond lengths are 4.18 Å. There are four shorter (3.92 Å) and two longer (4.13 Å) Cs(1)-I(2) bond lengths. Cu(1) is bonded to two equivalent I(1) and two equivalent I(2) atoms to form a mixture of distorted edge and corner-sharing CuI4 tetrahedra. Both Cu(1)-I(1) bond lengths are 2.68 Å. Both Cu(1)-I(2) bond lengths are 2.64 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1) and four equivalent Cu(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms.