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LiIO3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.11 Å) and three longer (2.18 Å) Li–O bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms.
LiIO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted edge-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
LiO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with five equivalent IO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one I atom. The O–I bond length is 1.81 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Li and one I atom. The O–I bond length is 1.79 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one I atom. The O–I bond length is 1.79 Å. I is bonded to four O atoms to form IO4 tetrahedra that share corners with five equivalent LiO5 trigonal bipyramids.
LiIO3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent IO6 octahedra, edges with three equivalent IO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–O bond lengths are 2.10 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.13 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent IO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°.
LiIO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to two equivalent Li1+ and six equivalent O2- atoms. Both Li–Li bond lengths are 1.77 Å. All Li–O bond lengths are 2.05 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.28 Å. I5+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms.