Zr6CoI14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Co(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form a mixture of edge and corner-sharing ZrCoI5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Co(1), one I(5), two equivalent I(1), and two equivalent I(2) atoms. Co(1) is bonded in an octahedral geometry to two equivalent Zr(2) and four equivalent Zr(1) atoms. There are five inequivalent I sites. In the first I site, I(2) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom. In the second I site, I(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(1) atoms. In the third I site, I(4) is bonded in a distorted L-shaped geometry to two equivalent Zr(1) atoms. In the fourth I site, I(5) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Zr(1) atoms. In the fifth I site, I(1) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom.
Zr6CoI14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Co(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form a mixture of edge and corner-sharing ZrCoI5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. The Zr(1)-Co(1) bond length is 2.55 Å. The Zr(1)-I(1) bond length is 2.92 Å. The Zr(1)-I(2) bond length is 2.93 Å. The Zr(1)-I(3) bond length is 3.15 Å. The Zr(1)-I(4) bond length is 2.89 Å. The Zr(1)-I(5) bond length is 2.97 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Co(1), one I(5), two equivalent I(1), and two equivalent I(2) atoms. The Zr(2)-Co(1) bond length is 2.47 Å. The Zr(2)-I(5) bond length is 3.65 Å. Both Zr(2)-I(1) bond lengths are 2.88 Å. Both Zr(2)-I(2) bond lengths are 2.90 Å. Co(1) is bonded in an octahedral geometry to two equivalent Zr(2) and four equivalent Zr(1) atoms. There are five inequivalent I sites. In the first I site, I(2) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom. In the second I site, I(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(1) atoms. In the third I site, I(4) is bonded in a distorted L-shaped geometry to two equivalent Zr(1) atoms. In the fourth I site, I(5) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Zr(1) atoms. In the fifth I site, I(1) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom.