The crystal structure described by Ba2CuO2Br crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) and three equivalent Br(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to three equivalent Ba(1) and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent Br(1)Ba6 octahedra, corners with seven equivalent O(1)Ba3Cu tetrahedra, and edges with three equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 28°. Br(1) is bonded to six equivalent Ba(1) atoms to form distorted BrBa6 octahedra that share corners with six equivalent O(1)Ba3Cu tetrahedra, edges with six equivalent Br(1)Ba6 octahedra, and edges with six equivalent O(1)Ba3Cu tetrahedra. is represented by the CIF file [CIF]
data_Ba2CuBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.345
_cell_length_b   4.345
_cell_length_c   10.181
_cell_angle_alpha   77.680
_cell_angle_beta   77.680
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   161.295
_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
  Ba  Ba0  1  0.748  0.748  0.755  1.0
  Ba  Ba1  1  0.252  0.252  0.245  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.439  0.439  0.684  1.0
  O  O5  1  0.561  0.561  0.316  1.0
[/CIF]
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The crystal structure described by Ba2CuO2Br crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) and three equivalent Br(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to three equivalent Ba(1) and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent Br(1)Ba6 octahedra, corners with seven equivalent O(1)Ba3Cu tetrahedra, and edges with three equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 28°. Br(1) is bonded to six equivalent Ba(1) atoms to form distorted BrBa6 octahedra that share corners with six equivalent O(1)Ba3Cu tetrahedra, edges with six equivalent Br(1)Ba6 octahedra, and edges with six equivalent O(1)Ba3Cu tetrahedra. is represented by the CIF file [CIF]
data_Ba2CuBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.345
_cell_length_b   4.345
_cell_length_c   10.181
_cell_angle_alpha   77.680
_cell_angle_beta   77.680
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   161.295
_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
  Ba  Ba0  1  0.748  0.748  0.755  1.0
  Ba  Ba1  1  0.252  0.252  0.245  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.439  0.439  0.684  1.0
  O  O5  1  0.561  0.561  0.316  1.0
[/CIF]
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