Materials Data on LiClO7 by Materials Project

Abstract

LiO3ClO4 is Bismuth triodide-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four ClO4 clusters and two LiO3 ribbons oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each LiO3 ribbon, Li is bonded to six O atoms to form distorted face-sharing LiO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Li atoms. In the second O site, O is bonded in an L-shaped geometry to two equivalent Li atoms.