The structure described by BaBiO2Br is lead oxide-derived structured and crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Ba(1) and two equivalent Bi(1) atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent O(1)Ba2Bi2 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra, and edges with four equivalent O(1)Ba2Bi2 tetrahedra. Br(1) is bonded to four equivalent Ba(1) atoms to form BrBa4 tetrahedra that share corners with four equivalent Br(1)Ba4 tetrahedra, corners with sixteen equivalent O(1)Ba2Bi2 tetrahedra, and edges with four equivalent Br(1)Ba4 tetrahedra. is represented by the CIF file [CIF]
data_BaBiBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.481
_cell_length_b   7.481
_cell_length_c   5.850
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.048
_symmetry_Int_Tables_number   1
_cell_volume   243.083
_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
  Ba  Ba0  1  0.612  0.388  0.250  1.0
  Ba  Ba1  1  0.388  0.612  0.750  1.0
  Bi  Bi2  1  0.928  0.072  0.250  1.0
  Bi  Bi3  1  0.072  0.928  0.750  1.0
  Br  Br4  1  0.254  0.746  0.250  1.0
  Br  Br5  1  0.746  0.254  0.750  1.0
  O  O6  1  0.226  0.226  0.000  1.0
  O  O7  1  0.774  0.774  0.000  1.0
  O  O8  1  0.774  0.774  0.500  1.0
  O  O9  1  0.226  0.226  0.500  1.0
[/CIF]
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The structure described by BaBiO2Br is lead oxide-derived structured and crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Ba(1) and two equivalent Bi(1) atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent O(1)Ba2Bi2 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra, and edges with four equivalent O(1)Ba2Bi2 tetrahedra. Br(1) is bonded to four equivalent Ba(1) atoms to form BrBa4 tetrahedra that share corners with four equivalent Br(1)Ba4 tetrahedra, corners with sixteen equivalent O(1)Ba2Bi2 tetrahedra, and edges with four equivalent Br(1)Ba4 tetrahedra. is represented by the CIF file [CIF]
data_BaBiBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.481
_cell_length_b   7.481
_cell_length_c   5.850
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.048
_symmetry_Int_Tables_number   1
_cell_volume   243.083
_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
  Ba  Ba0  1  0.612  0.388  0.250  1.0
  Ba  Ba1  1  0.388  0.612  0.750  1.0
  Bi  Bi2  1  0.928  0.072  0.250  1.0
  Bi  Bi3  1  0.072  0.928  0.750  1.0
  Br  Br4  1  0.254  0.746  0.250  1.0
  Br  Br5  1  0.746  0.254  0.750  1.0
  O  O6  1  0.226  0.226  0.000  1.0
  O  O7  1  0.774  0.774  0.000  1.0
  O  O8  1  0.774  0.774  0.500  1.0
  O  O9  1  0.226  0.226  0.500  1.0
[/CIF]
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