Li3ErBr6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form LiBr6 octahedra that share corners with two equivalent Li(2)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, edges with three equivalent Li(1)Br6 octahedra, and edges with three equivalent Er(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form LiBr6 octahedra that share corners with two equivalent Er(1)Br6 octahedra, corners with four equivalent Li(1)Br6 octahedra, edges with two equivalent Er(1)Br6 octahedra, and edges with four equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. Er(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ErBr6 octahedra that share corners with two equivalent Li(2)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with six equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Er(1) atom. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Er(1) atom. In the third Br site, Br(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Er(1) atom.
Li3ErBr6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form LiBr6 octahedra that share corners with two equivalent Li(2)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, edges with three equivalent Li(1)Br6 octahedra, and edges with three equivalent Er(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is one shorter (2.71 Å) and one longer (2.83 Å) Li(1)-Br(1) bond length. There is one shorter (2.71 Å) and one longer (2.86 Å) Li(1)-Br(2) bond length. There is one shorter (2.70 Å) and one longer (2.71 Å) Li(1)-Br(3) bond length. In the second Li site, Li(2) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form LiBr6 octahedra that share corners with two equivalent Er(1)Br6 octahedra, corners with four equivalent Li(1)Br6 octahedra, edges with two equivalent Er(1)Br6 octahedra, and edges with four equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. Both Li(2)-Br(1) bond lengths are 2.72 Å. Both Li(2)-Br(2) bond lengths are 2.77 Å. Both Li(2)-Br(3) bond lengths are 2.84 Å. Er(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ErBr6 octahedra that share corners with two equivalent Li(2)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with six equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Er(1)-Br(1) bond lengths are 2.76 Å. Both Er(1)-Br(2) bond lengths are 2.75 Å. Both Er(1)-Br(3) bond lengths are 2.77 Å. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Er(1) atom. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Er(1) atom. In the third Br site, Br(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Er(1) atom.