Materials Data on Li5Cl3O by Materials Project

Abstract

Li5OCl3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.52 Å) and two longer (2.95 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- and three Cl1- atoms. The Li–O bond length is 1.78 Å. There are one shorter (2.40 Å) and two longer (2.91 Å) Li–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Li1+ atoms.