The material described by NaBaCuO2Br crystallizes in the tetragonal P4mm space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Na(1), two equivalent Ba(1), and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing OBa2Na2Cu2 octahedra. The corner-sharing octahedral tilt angles are 7°. Br(1) is bonded in a body-centered cubic geometry to four equivalent Na(1) and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaCuBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   7.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.742
_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  0.000  0.000  0.469  1.0
  Na  Na1  1  0.000  0.000  0.031  1.0
  Cu  Cu2  1  0.500  0.500  0.216  1.0
  Br  Br3  1  0.500  0.500  0.751  1.0
  O  O4  1  0.000  0.500  0.234  1.0
  O  O5  1  0.500  0.000  0.234  1.0
[/CIF]
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The material described by NaBaCuO2Br crystallizes in the tetragonal P4mm space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Na(1), two equivalent Ba(1), and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing OBa2Na2Cu2 octahedra. The corner-sharing octahedral tilt angles are 7°. Br(1) is bonded in a body-centered cubic geometry to four equivalent Na(1) and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaCuBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   7.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.742
_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  0.000  0.000  0.469  1.0
  Na  Na1  1  0.000  0.000  0.031  1.0
  Cu  Cu2  1  0.500  0.500  0.216  1.0
  Br  Br3  1  0.500  0.500  0.751  1.0
  O  O4  1  0.000  0.500  0.234  1.0
  O  O5  1  0.500  0.000  0.234  1.0
[/CIF]
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