The material structure described by Ba2Cu3O4Br2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Ba(1), one Cu(2), and two equivalent Cu(1) atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent Br(1)Ba4 tetrahedra, corners with three equivalent O(1)Ba2Cu3 trigonal bipyramids, edges with three equivalent O(1)Ba2Cu3 trigonal bipyramids, and faces with two equivalent O(1)Ba2Cu3 trigonal bipyramids. 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)Ba2Cu3 trigonal bipyramids, and edges with four equivalent Br(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2Cu3(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.463
_cell_length_b   8.463
_cell_length_c   8.463
_cell_angle_alpha   141.295
_cell_angle_beta   141.295
_cell_angle_gamma   55.892
_symmetry_Int_Tables_number   1
_cell_volume   235.179
_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  0.631  0.631  0.000  1.0
  Ba  Ba1  1  0.369  0.369  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Br  Br5  1  0.250  0.750  0.500  1.0
  Br  Br6  1  0.750  0.250  0.500  1.0
  O  O7  1  0.241  0.759  0.000  1.0
  O  O8  1  0.759  0.759  0.518  1.0
  O  O9  1  0.241  0.241  0.482  1.0
  O  O10  1  0.759  0.241  0.000  1.0
[/CIF]
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The material structure described by Ba2Cu3O4Br2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Ba(1), one Cu(2), and two equivalent Cu(1) atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent Br(1)Ba4 tetrahedra, corners with three equivalent O(1)Ba2Cu3 trigonal bipyramids, edges with three equivalent O(1)Ba2Cu3 trigonal bipyramids, and faces with two equivalent O(1)Ba2Cu3 trigonal bipyramids. 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)Ba2Cu3 trigonal bipyramids, and edges with four equivalent Br(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2Cu3(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.463
_cell_length_b   8.463
_cell_length_c   8.463
_cell_angle_alpha   141.295
_cell_angle_beta   141.295
_cell_angle_gamma   55.892
_symmetry_Int_Tables_number   1
_cell_volume   235.179
_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  0.631  0.631  0.000  1.0
  Ba  Ba1  1  0.369  0.369  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Br  Br5  1  0.250  0.750  0.500  1.0
  Br  Br6  1  0.750  0.250  0.500  1.0
  O  O7  1  0.241  0.759  0.000  1.0
  O  O8  1  0.759  0.759  0.518  1.0
  O  O9  1  0.241  0.241  0.482  1.0
  O  O10  1  0.759  0.241  0.000  1.0
[/CIF]
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