Materials Data on Li2IO6 by Materials Project

Abstract

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.