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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°.
Tl2(O3I)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Tl2(O3I)3 ribbon oriented in the (-1, 1, 0) direction. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded in a distorted single-bond geometry to one O atom. The Tl–O bond length is 2.77 Å. In the third Tl site, Tl is bonded in an octahedral geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.34 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.89 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.