The structure described by Li3ErBr6 crystallizes in the monoclinic C2 space group. There are three 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(3)Br6 octahedra, edges with two equivalent Li(3)Br6 octahedra, edges with three equivalent Li(2)Br6 octahedra, and edges with three equivalent Er(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 6°. 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 Li(3)Br6 octahedra, edges with two equivalent Li(3)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 3°. In the third Li site, Li(3) 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(1)Br6 octahedra, corners with two equivalent Li(2)Br6 octahedra, corners with two equivalent Er(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with two equivalent Er(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. 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(3)Br6 octahedra, edges with two equivalent Li(3)Br6 octahedra, edges with three equivalent Li(1)Br6 octahedra, and edges with three equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles are 4°. 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(1), one Li(2), one Li(3), and one Er(1) atom. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Er(1) atom. In the third Br site, Br(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Er(1) atom. is represented by the CIF card [CIF]
data_Li3ErBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.832
_cell_length_b   6.832
_cell_length_c   6.833
_cell_angle_alpha   80.300
_cell_angle_beta   80.300
_cell_angle_gamma   119.821
_symmetry_Int_Tables_number   1
_cell_volume   260.633
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.672  0.328  0.000  1.0
  Li  Li1  1  0.332  0.668  0.000  1.0
  Li  Li2  1  0.841  0.159  0.500  1.0
  Er  Er3  1  0.002  0.998  0.000  1.0
  Br  Br4  1  0.421  0.080  0.765  1.0
  Br  Br5  1  0.070  0.402  0.750  1.0
  Br  Br6  1  0.598  0.930  0.250  1.0
  Br  Br7  1  0.920  0.579  0.235  1.0
  Br  Br8  1  0.741  0.753  0.760  1.0
  Br  Br9  1  0.247  0.259  0.240  1.0
[/CIF]
.
The structure described by Li3ErBr6 crystallizes in the monoclinic C2 space group. There are three 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(3)Br6 octahedra, edges with two equivalent Li(3)Br6 octahedra, edges with three equivalent Li(2)Br6 octahedra, and edges with three equivalent Er(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 6°. 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 Li(3)Br6 octahedra, edges with two equivalent Li(3)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 3°. In the third Li site, Li(3) 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(1)Br6 octahedra, corners with two equivalent Li(2)Br6 octahedra, corners with two equivalent Er(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with two equivalent Er(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. 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(3)Br6 octahedra, edges with two equivalent Li(3)Br6 octahedra, edges with three equivalent Li(1)Br6 octahedra, and edges with three equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles are 4°. 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(1), one Li(2), one Li(3), and one Er(1) atom. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Er(1) atom. In the third Br site, Br(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Er(1) atom. is represented by the CIF card [CIF]
data_Li3ErBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.832
_cell_length_b   6.832
_cell_length_c   6.833
_cell_angle_alpha   80.300
_cell_angle_beta   80.300
_cell_angle_gamma   119.821
_symmetry_Int_Tables_number   1
_cell_volume   260.633
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.672  0.328  0.000  1.0
  Li  Li1  1  0.332  0.668  0.000  1.0
  Li  Li2  1  0.841  0.159  0.500  1.0
  Er  Er3  1  0.002  0.998  0.000  1.0
  Br  Br4  1  0.421  0.080  0.765  1.0
  Br  Br5  1  0.070  0.402  0.750  1.0
  Br  Br6  1  0.598  0.930  0.250  1.0
  Br  Br7  1  0.920  0.579  0.235  1.0
  Br  Br8  1  0.741  0.753  0.760  1.0
  Br  Br9  1  0.247  0.259  0.240  1.0
[/CIF]
.