RbZr6CI14 crystallizes in the orthorhombic Cmce space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(4), and four equivalent I(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one C(1), one I(4), two equivalent I(1), and two equivalent I(5) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one C(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom. C(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Zr(2) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Rb(1) and two equivalent Zr(2) atoms. In the third I site, I(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Zr(2) atoms. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to one Rb(1), one Zr(1), and two equivalent Zr(2) atoms. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one Rb(1), one Zr(1), and one Zr(2) atom.
RbZr6CI14 crystallizes in the orthorhombic Cmce space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(4), and four equivalent I(5) atoms. Both Rb(1)-I(2) bond lengths are 4.06 Å. Both Rb(1)-I(4) bond lengths are 3.90 Å. All Rb(1)-I(5) bond lengths are 4.09 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one C(1), one I(4), two equivalent I(1), and two equivalent I(5) atoms. The Zr(1)-C(1) bond length is 2.26 Å. The Zr(1)-I(4) bond length is 3.78 Å. Both Zr(1)-I(1) bond lengths are 2.90 Å. Both Zr(1)-I(5) bond lengths are 2.89 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one C(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom. The Zr(2)-C(1) bond length is 2.36 Å. The Zr(2)-I(1) bond length is 2.93 Å. The Zr(2)-I(2) bond length is 2.89 Å. The Zr(2)-I(3) bond length is 3.29 Å. The Zr(2)-I(4) bond length is 2.94 Å. The Zr(2)-I(5) bond length is 2.91 Å. C(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Zr(2) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Rb(1) and two equivalent Zr(2) atoms. In the third I site, I(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Zr(2) atoms. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to one Rb(1), one Zr(1), and two equivalent Zr(2) atoms. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one Rb(1), one Zr(1), and one Zr(2) atom.