Materials Data on LiIO5 by Materials Project
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°.