Materials Data on Li3ErCl6 by Materials Project

Abstract

Li3ErCl6 is Ilmenite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with two equivalent ErCl6 octahedra, corners with six equivalent LiCl6 octahedra, edges with two equivalent ErCl6 octahedra, and faces with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–Cl bond distances ranging from 2.47–2.85 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent ErCl6 octahedra, an edgeedge with one ErCl6 octahedra, edges with three equivalent LiCl6 octahedra, and faces with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are two shorter (2.46 Å) and four longer (2.61 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent ErCl6 octahedra, corners with six equivalent LiCl6 octahedra, an edgeedge with one ErCl6 octahedra, and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Li–Cl bond distances ranging from 2.54–2.75 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Cl1- atoms to form ErCl6 octahedra that share corners with twelve LiCl6 octahedra and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are three shorter (2.63 Å) and three longer (2.65 Å) Er–Cl bond lengths. In the second Er3+ site, Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Er–Cl bond lengths are 2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.