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ZrI3 crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one ZrI3 ribbon oriented in the (0, 0, 1) direction. Zr3+ is bonded to six equivalent I1- atoms to form face-sharing ZrI6 octahedra. All Zr–I bond lengths are 2.93 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms.
ZrI2 is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three ZrI2 clusters. Zr2+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are a spread of Zr–I bond distances ranging from 2.89–2.97 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr2+ atoms.
ZrI3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two ZrI3 ribbons oriented in the (1, 0, 0) direction. Zr3+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are three shorter (2.90 Å) and three longer (2.96 Å) Zr–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms.
ZrI2 is Molybdenite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ZrI2 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.93–3.15 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.
ZrI2 is Molybdenite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ZrI2 sheets oriented in the (0, 0, 1) direction. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.92–3.15 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) I–Zr bond lengths. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are two shorter (3.00 Å) and one longer (3.15 Å) I–Zr bond lengths.
Zr3I is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to four equivalent I atoms. All Zr–I bond lengths are 3.17 Å. I is bonded to twelve equivalent Zr atoms to form a mixture of corner and face-sharing IZr12 cuboctahedra.