The material structure described by Ba2MgCu3(O2Br)2 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 5-coordinate geometry to one Mg(1) and four equivalent Br(1) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. There are three 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. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a square co-planar geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom. Br(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing BrBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2MgCu3(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   5.687
_cell_length_c   10.130
_cell_angle_alpha   106.300
_cell_angle_beta   106.345
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.395
_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  0.658  0.658  0.315  1.0
  Ba  Ba1  1  0.342  0.342  0.685  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Br  Br6  1  0.750  0.250  0.501  1.0
  Br  Br7  1  0.250  0.750  0.499  1.0
  O  O8  1  0.744  0.256  0.000  1.0
  O  O9  1  0.744  0.744  0.000  1.0
  O  O10  1  0.256  0.256  0.000  1.0
  O  O11  1  0.256  0.744  0.000  1.0
[/CIF]
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The material structure described by Ba2MgCu3(O2Br)2 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 5-coordinate geometry to one Mg(1) and four equivalent Br(1) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. There are three 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. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a square co-planar geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom. Br(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing BrBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2MgCu3(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   5.687
_cell_length_c   10.130
_cell_angle_alpha   106.300
_cell_angle_beta   106.345
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.395
_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  0.658  0.658  0.315  1.0
  Ba  Ba1  1  0.342  0.342  0.685  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Br  Br6  1  0.750  0.250  0.501  1.0
  Br  Br7  1  0.250  0.750  0.499  1.0
  O  O8  1  0.744  0.256  0.000  1.0
  O  O9  1  0.744  0.744  0.000  1.0
  O  O10  1  0.256  0.256  0.000  1.0
  O  O11  1  0.256  0.744  0.000  1.0
[/CIF]
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