The compound described by Ba4Cu2O4IBr crystallizes in the monoclinic P2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted trigonal non-coplanar geometry to one O(2), two equivalent O(1), one I(1), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), two equivalent O(2), two equivalent I(1), and one Br(1) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), two equivalent Ba(1), and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent Br(1)Ba6 octahedra, corners with three equivalent O(1)Ba3Cu tetrahedra, corners with four equivalent O(2)Ba3Cu tetrahedra,  an edgeedge with one Br(1)Ba6 octahedra, and edges with two equivalent I(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. In the second O site, O(2) is bonded to one Ba(1), two equivalent Ba(2), and one Cu(2) atom to form OBa3Cu tetrahedra that share corners with three equivalent I(1)Ba6 octahedra, corners with three equivalent O(2)Ba3Cu tetrahedra, corners with four equivalent O(1)Ba3Cu tetrahedra,  an edgeedge with one I(1)Ba6 octahedra, and edges with two equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. I(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form distorted IBa6 octahedra that share corners with six equivalent O(2)Ba3Cu tetrahedra, edges with two equivalent I(1)Ba6 octahedra, edges with four equivalent Br(1)Ba6 octahedra, edges with two equivalent O(2)Ba3Cu tetrahedra, and edges with four equivalent O(1)Ba3Cu tetrahedra. Br(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted BrBa6 octahedra that share corners with six equivalent O(1)Ba3Cu tetrahedra, edges with two equivalent Br(1)Ba6 octahedra, edges with four equivalent I(1)Ba6 octahedra, edges with two equivalent O(1)Ba3Cu tetrahedra, and edges with four equivalent O(2)Ba3Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Cu2IBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.388
_cell_length_b   7.598
_cell_length_c   10.402
_cell_angle_alpha   75.802
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.168
_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  0.500  0.248  0.749  1.0
  Ba  Ba1  1  0.000  0.754  0.744  1.0
  Ba  Ba2  1  0.500  0.752  0.251  1.0
  Ba  Ba3  1  0.000  0.246  0.256  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  I  I6  1  0.500  0.500  0.000  1.0
  Br  Br7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.440  0.679  1.0
  O  O9  1  0.500  0.941  0.679  1.0
  O  O10  1  0.000  0.560  0.321  1.0
  O  O11  1  0.500  0.059  0.321  1.0
[/CIF]
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The compound described by Ba4Cu2O4IBr crystallizes in the monoclinic P2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted trigonal non-coplanar geometry to one O(2), two equivalent O(1), one I(1), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), two equivalent O(2), two equivalent I(1), and one Br(1) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), two equivalent Ba(1), and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent Br(1)Ba6 octahedra, corners with three equivalent O(1)Ba3Cu tetrahedra, corners with four equivalent O(2)Ba3Cu tetrahedra,  an edgeedge with one Br(1)Ba6 octahedra, and edges with two equivalent I(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. In the second O site, O(2) is bonded to one Ba(1), two equivalent Ba(2), and one Cu(2) atom to form OBa3Cu tetrahedra that share corners with three equivalent I(1)Ba6 octahedra, corners with three equivalent O(2)Ba3Cu tetrahedra, corners with four equivalent O(1)Ba3Cu tetrahedra,  an edgeedge with one I(1)Ba6 octahedra, and edges with two equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. I(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form distorted IBa6 octahedra that share corners with six equivalent O(2)Ba3Cu tetrahedra, edges with two equivalent I(1)Ba6 octahedra, edges with four equivalent Br(1)Ba6 octahedra, edges with two equivalent O(2)Ba3Cu tetrahedra, and edges with four equivalent O(1)Ba3Cu tetrahedra. Br(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted BrBa6 octahedra that share corners with six equivalent O(1)Ba3Cu tetrahedra, edges with two equivalent Br(1)Ba6 octahedra, edges with four equivalent I(1)Ba6 octahedra, edges with two equivalent O(1)Ba3Cu tetrahedra, and edges with four equivalent O(2)Ba3Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Cu2IBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.388
_cell_length_b   7.598
_cell_length_c   10.402
_cell_angle_alpha   75.802
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.168
_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  0.500  0.248  0.749  1.0
  Ba  Ba1  1  0.000  0.754  0.744  1.0
  Ba  Ba2  1  0.500  0.752  0.251  1.0
  Ba  Ba3  1  0.000  0.246  0.256  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  I  I6  1  0.500  0.500  0.000  1.0
  Br  Br7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.440  0.679  1.0
  O  O9  1  0.500  0.941  0.679  1.0
  O  O10  1  0.000  0.560  0.321  1.0
  O  O11  1  0.500  0.059  0.321  1.0
[/CIF]
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