The compound described by Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent Br(1) atoms. Cu(1) is bonded to two equivalent S(1) and four equivalent Br(1) atoms to form corner-sharing CuS2Br4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to five equivalent Ba(1) and one Cu(1) atom to form distorted SBa5Cu octahedra that share corners with five equivalent S(1)Ba5Cu octahedra, corners with twelve equivalent Br(1)Ba4Cu2 octahedra, edges with eight equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Br(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. Br(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form BrBa4Cu2 octahedra that share corners with two equivalent Br(1)Ba4Cu2 octahedra, corners with twelve equivalent S(1)Ba5Cu octahedra, edges with two equivalent Br(1)Ba4Cu2 octahedra, faces with four equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Br(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the CIF file [CIF]
data_Ba2Cu(SBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.079
_cell_length_b   5.079
_cell_length_c   8.506
_cell_angle_alpha   107.407
_cell_angle_beta   107.407
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   198.795
_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  0.650  0.650  0.300  1.0
  Ba  Ba1  1  0.350  0.350  0.700  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.844  0.844  0.688  1.0
  S  S4  1  0.156  0.156  0.312  1.0
  Br  Br5  1  0.500  0.000  0.000  1.0
  Br  Br6  1  0.000  0.500  0.000  1.0
[/CIF]
.
The compound described by Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent Br(1) atoms. Cu(1) is bonded to two equivalent S(1) and four equivalent Br(1) atoms to form corner-sharing CuS2Br4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to five equivalent Ba(1) and one Cu(1) atom to form distorted SBa5Cu octahedra that share corners with five equivalent S(1)Ba5Cu octahedra, corners with twelve equivalent Br(1)Ba4Cu2 octahedra, edges with eight equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Br(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. Br(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form BrBa4Cu2 octahedra that share corners with two equivalent Br(1)Ba4Cu2 octahedra, corners with twelve equivalent S(1)Ba5Cu octahedra, edges with two equivalent Br(1)Ba4Cu2 octahedra, faces with four equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Br(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the CIF file [CIF]
data_Ba2Cu(SBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.079
_cell_length_b   5.079
_cell_length_c   8.506
_cell_angle_alpha   107.407
_cell_angle_beta   107.407
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   198.795
_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  0.650  0.650  0.300  1.0
  Ba  Ba1  1  0.350  0.350  0.700  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.844  0.844  0.688  1.0
  S  S4  1  0.156  0.156  0.312  1.0
  Br  Br5  1  0.500  0.000  0.000  1.0
  Br  Br6  1  0.000  0.500  0.000  1.0
[/CIF]
.