The material structure described by Ba2Cu(SBr)2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent Br(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Cu(SBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.576
_cell_length_b   9.576
_cell_length_c   9.576
_cell_angle_alpha   151.623
_cell_angle_beta   151.623
_cell_angle_gamma   40.564
_symmetry_Int_Tables_number   1
_cell_volume   197.937
_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  0.380  0.380  0.000  1.0
  Ba  Ba1  1  0.620  0.620  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.000  0.500  0.500  1.0
  S  S4  1  0.500  0.000  0.500  1.0
  Br  Br5  1  0.183  0.183  0.000  1.0
  Br  Br6  1  0.817  0.817  0.000  1.0
[/CIF]
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The material structure described by Ba2Cu(SBr)2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent Br(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Cu(SBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.576
_cell_length_b   9.576
_cell_length_c   9.576
_cell_angle_alpha   151.623
_cell_angle_beta   151.623
_cell_angle_gamma   40.564
_symmetry_Int_Tables_number   1
_cell_volume   197.937
_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  0.380  0.380  0.000  1.0
  Ba  Ba1  1  0.620  0.620  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.000  0.500  0.500  1.0
  S  S4  1  0.500  0.000  0.500  1.0
  Br  Br5  1  0.183  0.183  0.000  1.0
  Br  Br6  1  0.817  0.817  0.000  1.0
[/CIF]
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