The material structure described by LiBi3(O2Br)2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and two equivalent Br(2) atoms. O(1) is bonded to one Li(1), one Bi(1), and two equivalent Bi(2) atoms to form a mixture of distorted corner and edge-sharing OLiBi3 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Bi(1) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Bi(1) and four equivalent Bi(2) atoms. is represented by the CIF card [CIF]
data_LiBi3(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.046
_cell_length_b   7.046
_cell_length_c   11.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.556
_symmetry_Int_Tables_number   1
_cell_volume   398.558
_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  0.213  0.787  0.750  1.0
  Li  Li1  1  0.787  0.213  0.250  1.0
  Bi  Bi2  1  0.848  0.152  0.750  1.0
  Bi  Bi3  1  0.339  0.661  0.006  1.0
  Bi  Bi4  1  0.661  0.339  0.994  1.0
  Bi  Bi5  1  0.152  0.848  0.250  1.0
  Bi  Bi6  1  0.339  0.661  0.494  1.0
  Bi  Bi7  1  0.661  0.339  0.506  1.0
  Br  Br8  1  0.491  0.509  0.750  1.0
  Br  Br9  1  0.000  0.000  0.000  1.0
  Br  Br10  1  0.509  0.491  0.250  1.0
  Br  Br11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.003  0.489  0.876  1.0
  O  O13  1  0.511  0.997  0.876  1.0
  O  O14  1  0.997  0.511  0.124  1.0
  O  O15  1  0.489  0.003  0.124  1.0
  O  O16  1  0.997  0.511  0.376  1.0
  O  O17  1  0.003  0.489  0.624  1.0
  O  O18  1  0.489  0.003  0.376  1.0
  O  O19  1  0.511  0.997  0.624  1.0
[/CIF]
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The material structure described by LiBi3(O2Br)2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and two equivalent Br(2) atoms. O(1) is bonded to one Li(1), one Bi(1), and two equivalent Bi(2) atoms to form a mixture of distorted corner and edge-sharing OLiBi3 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Bi(1) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Bi(1) and four equivalent Bi(2) atoms. is represented by the CIF card [CIF]
data_LiBi3(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.046
_cell_length_b   7.046
_cell_length_c   11.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.556
_symmetry_Int_Tables_number   1
_cell_volume   398.558
_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  0.213  0.787  0.750  1.0
  Li  Li1  1  0.787  0.213  0.250  1.0
  Bi  Bi2  1  0.848  0.152  0.750  1.0
  Bi  Bi3  1  0.339  0.661  0.006  1.0
  Bi  Bi4  1  0.661  0.339  0.994  1.0
  Bi  Bi5  1  0.152  0.848  0.250  1.0
  Bi  Bi6  1  0.339  0.661  0.494  1.0
  Bi  Bi7  1  0.661  0.339  0.506  1.0
  Br  Br8  1  0.491  0.509  0.750  1.0
  Br  Br9  1  0.000  0.000  0.000  1.0
  Br  Br10  1  0.509  0.491  0.250  1.0
  Br  Br11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.003  0.489  0.876  1.0
  O  O13  1  0.511  0.997  0.876  1.0
  O  O14  1  0.997  0.511  0.124  1.0
  O  O15  1  0.489  0.003  0.124  1.0
  O  O16  1  0.997  0.511  0.376  1.0
  O  O17  1  0.003  0.489  0.624  1.0
  O  O18  1  0.489  0.003  0.376  1.0
  O  O19  1  0.511  0.997  0.624  1.0
[/CIF]
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