Materials Data on Li6Zr6HCl18 by Materials Project

Li6Zr6HCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with three equivalent ZrHCl5 octahedra, edges with three equivalent LiCl6 octahedra, and edges with three equivalent ZrHCl5 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–Cl bond distances ranging from 2.46–2.87 Å. Zr+2.17+ is bonded to one H1- and five Cl1- atoms to form ZrHCl5 octahedra that share a cornercorner with one ZrHCl5 octahedra, corners with three equivalent LiCl6 octahedra, edges with three equivalent LiCl6 octahedra, and edges with four equivalent ZrHCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Zr–H bond length is 2.26 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.74 Å. H1- is bonded in an octahedral geometry to six equivalent Zr+2.17+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Zr+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Zr+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Zr+2.17+ atom.