The material described by Sr2CuO2Br crystallizes in the trigonal R-3m space group. Sr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) and three equivalent Br(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to three equivalent Sr(1) and one Cu(1) atom to form OSr3Cu tetrahedra that share corners with three equivalent Br(1)Sr6 octahedra, corners with seven equivalent O(1)Sr3Cu tetrahedra, and edges with three equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 29°. Br(1) is bonded to six equivalent Sr(1) atoms to form distorted BrSr6 octahedra that share corners with six equivalent O(1)Sr3Cu tetrahedra, edges with six equivalent Br(1)Sr6 octahedra, and edges with six equivalent O(1)Sr3Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2CuBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.728
_cell_length_b   9.728
_cell_length_c   9.728
_cell_angle_alpha   24.014
_cell_angle_beta   24.014
_cell_angle_gamma   24.014
_symmetry_Int_Tables_number   1
_cell_volume   133.982
_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
  Sr  Sr0  1  0.253  0.253  0.253  1.0
  Sr  Sr1  1  0.747  0.747  0.747  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.437  0.437  0.437  1.0
  O  O5  1  0.563  0.563  0.563  1.0
[/CIF]
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The material described by Sr2CuO2Br crystallizes in the trigonal R-3m space group. Sr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) and three equivalent Br(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to three equivalent Sr(1) and one Cu(1) atom to form OSr3Cu tetrahedra that share corners with three equivalent Br(1)Sr6 octahedra, corners with seven equivalent O(1)Sr3Cu tetrahedra, and edges with three equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 29°. Br(1) is bonded to six equivalent Sr(1) atoms to form distorted BrSr6 octahedra that share corners with six equivalent O(1)Sr3Cu tetrahedra, edges with six equivalent Br(1)Sr6 octahedra, and edges with six equivalent O(1)Sr3Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2CuBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.728
_cell_length_b   9.728
_cell_length_c   9.728
_cell_angle_alpha   24.014
_cell_angle_beta   24.014
_cell_angle_gamma   24.014
_symmetry_Int_Tables_number   1
_cell_volume   133.982
_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
  Sr  Sr0  1  0.253  0.253  0.253  1.0
  Sr  Sr1  1  0.747  0.747  0.747  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.437  0.437  0.437  1.0
  O  O5  1  0.563  0.563  0.563  1.0
[/CIF]
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