Materials Data on Li3ErBr6 by Materials Project

Abstract

Li3ErBr6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–Br bond distances ranging from 2.75–2.88 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Li–Br bond distances ranging from 2.74–2.91 Å. In the third Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent ErBr6 octahedra, corners with four LiBr6 octahedra, edges with two equivalent ErBr6 octahedra, and edges with four LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–Br bond distances ranging from 2.74–2.94 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Er–Br bond lengths are 2.79 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.