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ThI2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four ThI2 sheets oriented in the (0, 0, 1) direction. Th is bonded in a 6-coordinate geometry to six equivalent I atoms. All Th–I bond lengths are 3.22 Å. I is bonded in a 3-coordinate geometry to three equivalent Th atoms.
ThI4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThI4 sheet oriented in the (1, 0, 0) direction. Th4+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Th–I bond distances ranging from 3.15–3.33 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms.
ThI3 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight I atoms. There are four shorter (3.29 Å) and four longer (3.33 Å) Th–I bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight I atoms. There are four shorter (3.25 Å) and four longer (3.27 Å) Th–I bond lengths. In the third Th site, Th is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Th–I bond distances ranging from 3.19–3.34 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two equivalent Th atoms. In the second I site, I is bonded in a 2-coordinate geometry to two equivalent Th atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three Th atoms. In the fourth I site, I is bonded in a distorted trigonal non-coplanar geometry to three Th atoms.