The compound described by LiBi3(O2Br)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and two equivalent Br(1) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. O(1) is bonded to one Li(1), one Bi(1), one Bi(2), and one Bi(3) atom to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Bi(2) and two equivalent Bi(3) atoms. is represented by the CIF card [CIF]
data_LiBi3(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.950
_cell_length_b   6.950
_cell_length_c   5.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.762
_symmetry_Int_Tables_number   1
_cell_volume   197.788
_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  0.702  0.298  0.500  1.0
  Bi  Bi1  1  0.156  0.844  0.000  1.0
  Bi  Bi2  1  0.836  0.164  0.000  1.0
  Bi  Bi3  1  0.340  0.660  0.500  1.0
  Br  Br4  1  0.494  0.506  0.000  1.0
  Br  Br5  1  0.984  0.016  0.500  1.0
  O  O6  1  0.494  1.000  0.752  1.0
  O  O7  1  0.000  0.506  0.248  1.0
  O  O8  1  0.000  0.506  0.752  1.0
  O  O9  1  0.494  1.000  0.248  1.0
[/CIF]
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The compound described by LiBi3(O2Br)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and two equivalent Br(1) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. O(1) is bonded to one Li(1), one Bi(1), one Bi(2), and one Bi(3) atom to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Bi(2) and two equivalent Bi(3) atoms. is represented by the CIF card [CIF]
data_LiBi3(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.950
_cell_length_b   6.950
_cell_length_c   5.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.762
_symmetry_Int_Tables_number   1
_cell_volume   197.788
_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  0.702  0.298  0.500  1.0
  Bi  Bi1  1  0.156  0.844  0.000  1.0
  Bi  Bi2  1  0.836  0.164  0.000  1.0
  Bi  Bi3  1  0.340  0.660  0.500  1.0
  Br  Br4  1  0.494  0.506  0.000  1.0
  Br  Br5  1  0.984  0.016  0.500  1.0
  O  O6  1  0.494  1.000  0.752  1.0
  O  O7  1  0.000  0.506  0.248  1.0
  O  O8  1  0.000  0.506  0.752  1.0
  O  O9  1  0.494  1.000  0.248  1.0
[/CIF]
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