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TlO3I crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tl1+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are three shorter (3.04 Å) and six longer (3.25 Å) Tl–O bond lengths. O2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms.
TlO3I is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent IO6 octahedra. All Tl–O bond lengths are 3.00 Å. O2- is bonded to four equivalent Tl1+ and two equivalent I5+ atoms to form a mixture of distorted edge, face, and corner-sharing OTl4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both O–I bond lengths are 2.12 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.