Materials Data on LiO2 by Materials Project

Abstract

LiO2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, corners with six equivalent OLi3O tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.10 Å) and four longer (2.13 Å) Li–O bond lengths. O is bonded to three equivalent Li and one O atom to form distorted OLi3O tetrahedra that share corners with three equivalent LiO6 octahedra, corners with thirteen equivalent OLi3O tetrahedra, and an edgeedge with one OLi3O tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. The O–O bond length is 1.34 Å.