The compound described by Ba2Cu3O4BrCl crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1), two equivalent Br(1), and two equivalent Cl(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 four equivalent Br(1)Ba4 tetrahedra, corners with four equivalent Cl(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 Cl(1)Ba4 tetrahedra. Cl(1) is bonded to four equivalent Ba(1) atoms to form ClBa4 tetrahedra that share corners with four equivalent Cl(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_Ba2Cu3BrClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.383
_cell_length_b   8.383
_cell_length_c   8.383
_cell_angle_alpha   141.229
_cell_angle_beta   141.229
_cell_angle_gamma   55.992
_symmetry_Int_Tables_number   1
_cell_volume   229.213
_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  0.634  0.634  0.000  1.0
  Ba  Ba1  1  0.366  0.366  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  1.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Br  Br5  1  0.750  0.250  0.500  1.0
  Cl  Cl6  1  0.250  0.750  0.500  1.0
  O  O7  1  0.757  0.243  0.000  1.0
  O  O8  1  0.243  0.757  0.000  1.0
  O  O9  1  0.243  0.243  0.486  1.0
  O  O10  1  0.757  0.757  0.514  1.0
[/CIF]
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The compound described by Ba2Cu3O4BrCl crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1), two equivalent Br(1), and two equivalent Cl(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 four equivalent Br(1)Ba4 tetrahedra, corners with four equivalent Cl(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 Cl(1)Ba4 tetrahedra. Cl(1) is bonded to four equivalent Ba(1) atoms to form ClBa4 tetrahedra that share corners with four equivalent Cl(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_Ba2Cu3BrClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.383
_cell_length_b   8.383
_cell_length_c   8.383
_cell_angle_alpha   141.229
_cell_angle_beta   141.229
_cell_angle_gamma   55.992
_symmetry_Int_Tables_number   1
_cell_volume   229.213
_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  0.634  0.634  0.000  1.0
  Ba  Ba1  1  0.366  0.366  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  1.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Br  Br5  1  0.750  0.250  0.500  1.0
  Cl  Cl6  1  0.250  0.750  0.500  1.0
  O  O7  1  0.757  0.243  0.000  1.0
  O  O8  1  0.243  0.757  0.000  1.0
  O  O9  1  0.243  0.243  0.486  1.0
  O  O10  1  0.757  0.757  0.514  1.0
[/CIF]
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