The structure described by Li3YBr6 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 Y(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. 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 Y(1)Br6 octahedra, corners with four equivalent Li(1)Br6 octahedra, edges with two equivalent Y(1)Br6 octahedra, and edges with four equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Y(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form YBr6 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 3°. 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 Y(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 Y(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 Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3YBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.937
_cell_length_b   6.937
_cell_length_c   13.401
_cell_angle_alpha   85.147
_cell_angle_beta   85.147
_cell_angle_gamma   119.507
_symmetry_Int_Tables_number   1
_cell_volume   553.333
_cell_formula_units_Z   2
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  0.679  0.840  0.999  1.0
  Li  Li1  1  0.092  0.908  0.750  1.0
  Li  Li2  1  0.160  0.321  0.501  1.0
  Li  Li3  1  0.840  0.679  0.499  1.0
  Li  Li4  1  0.908  0.092  0.250  1.0
  Li  Li5  1  0.321  0.160  0.001  1.0
  Y  Y6  1  0.000  0.500  0.000  1.0
  Y  Y7  1  0.500  0.000  0.500  1.0
  Br  Br8  1  0.366  0.878  0.881  1.0
  Br  Br9  1  0.715  0.556  0.879  1.0
  Br  Br10  1  0.040  0.201  0.881  1.0
  Br  Br11  1  0.799  0.960  0.619  1.0
  Br  Br12  1  0.444  0.285  0.621  1.0
  Br  Br13  1  0.122  0.634  0.619  1.0
  Br  Br14  1  0.878  0.366  0.381  1.0
  Br  Br15  1  0.201  0.040  0.381  1.0
  Br  Br16  1  0.556  0.715  0.379  1.0
  Br  Br17  1  0.960  0.799  0.119  1.0
  Br  Br18  1  0.285  0.444  0.121  1.0
  Br  Br19  1  0.634  0.122  0.119  1.0
[/CIF]
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The structure described by Li3YBr6 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 Y(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. 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 Y(1)Br6 octahedra, corners with four equivalent Li(1)Br6 octahedra, edges with two equivalent Y(1)Br6 octahedra, and edges with four equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Y(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form YBr6 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 3°. 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 Y(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 Y(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 Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3YBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.937
_cell_length_b   6.937
_cell_length_c   13.401
_cell_angle_alpha   85.147
_cell_angle_beta   85.147
_cell_angle_gamma   119.507
_symmetry_Int_Tables_number   1
_cell_volume   553.333
_cell_formula_units_Z   2
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  0.679  0.840  0.999  1.0
  Li  Li1  1  0.092  0.908  0.750  1.0
  Li  Li2  1  0.160  0.321  0.501  1.0
  Li  Li3  1  0.840  0.679  0.499  1.0
  Li  Li4  1  0.908  0.092  0.250  1.0
  Li  Li5  1  0.321  0.160  0.001  1.0
  Y  Y6  1  0.000  0.500  0.000  1.0
  Y  Y7  1  0.500  0.000  0.500  1.0
  Br  Br8  1  0.366  0.878  0.881  1.0
  Br  Br9  1  0.715  0.556  0.879  1.0
  Br  Br10  1  0.040  0.201  0.881  1.0
  Br  Br11  1  0.799  0.960  0.619  1.0
  Br  Br12  1  0.444  0.285  0.621  1.0
  Br  Br13  1  0.122  0.634  0.619  1.0
  Br  Br14  1  0.878  0.366  0.381  1.0
  Br  Br15  1  0.201  0.040  0.381  1.0
  Br  Br16  1  0.556  0.715  0.379  1.0
  Br  Br17  1  0.960  0.799  0.119  1.0
  Br  Br18  1  0.285  0.444  0.121  1.0
  Br  Br19  1  0.634  0.122  0.119  1.0
[/CIF]
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