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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.
LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 150 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 trigonal planar 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 tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in an L-shaped 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 Li1+ and one I5+ atom. The O–I bond length is 1.82 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 distorted 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 2.00–2.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one I atom. The O–I bond length is 1.79 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a bent 120 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 distorted T-shaped geometry to two equivalent Li and one I atom. The O–I bond length is 1.81 Å. I is bonded to four O atoms to form IO4 tetrahedra that share corners with five equivalent LiO5 trigonal bipyramids.
Li5O6I is Caswellsilverite-like structured and crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.11–2.14 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Li and one I atom to form a mixture of edge and corner-sharing OLi5I octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The O–I bond length is 1.92 Å. In the second O site, O is bonded to five Li and one I atom to form a mixture of edge and corner-sharing OLi5I octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The O–I bond length is 1.90 Å. In the third O site, O is bonded to five Li and one I atom to form a mixture of edge and corner-sharing OLi5I octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The O–I bond length is 1.91 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
LiO5I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) O–I bond lengths. In the second O site, O is bonded in a water-like geometry to one Li and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Li and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a water-like geometry to one Li and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one I atom. The O–I bond length is 1.86 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one IO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°.
Li2O6I crystallizes in the hexagonal P6_1 space group. The structure is two-dimensional and consists of six Li2O6I sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent IO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent IO6 octahedra. There are a spread of Li–O bond distances ranging from 2.25–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.89 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.89 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with six LiO6 octahedra.
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.