The material structure described by BaYCuSbO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. Sb(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing SbO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Y(1) and two equivalent Sb(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYCuSbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.116
_cell_length_b   4.116
_cell_length_c   7.950
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.682
_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  0.014  1.0
  Y  Y1  1  0.000  0.000  0.439  1.0
  Cu  Cu2  1  0.500  0.500  0.278  1.0
  Sb  Sb3  1  0.500  0.500  0.685  1.0
  O  O4  1  0.000  0.500  0.640  1.0
  O  O5  1  0.500  0.000  0.640  1.0
  O  O6  1  0.000  0.500  0.278  1.0
  O  O7  1  0.500  0.000  0.278  1.0
  O  O8  1  0.500  0.500  0.935  1.0
[/CIF]
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The material structure described by BaYCuSbO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. Sb(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing SbO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Y(1) and two equivalent Sb(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYCuSbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.116
_cell_length_b   4.116
_cell_length_c   7.950
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.682
_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  0.014  1.0
  Y  Y1  1  0.000  0.000  0.439  1.0
  Cu  Cu2  1  0.500  0.500  0.278  1.0
  Sb  Sb3  1  0.500  0.500  0.685  1.0
  O  O4  1  0.000  0.500  0.640  1.0
  O  O5  1  0.500  0.000  0.640  1.0
  O  O6  1  0.000  0.500  0.278  1.0
  O  O7  1  0.500  0.000  0.278  1.0
  O  O8  1  0.500  0.500  0.935  1.0
[/CIF]
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