The compound described by BaYMoCuO5 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. Mo(1) is bonded to one O(3) and four equivalent O(1) atoms to form MoO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Mo(1)O5 square pyramids. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted CuO5 square pyramids that share  a cornercorner with one Mo(1)O5 square pyramid and corners with four equivalent Cu(1)O5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4CuMo octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the CIF card [CIF]
data_BaYCuMoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.027
_cell_length_b   4.027
_cell_length_c   7.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.030
_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  0.995  1.0
  Y  Y1  1  0.000  0.000  0.443  1.0
  Cu  Cu2  1  0.500  0.500  0.270  1.0
  Mo  Mo3  1  0.500  0.500  0.686  1.0
  O  O4  1  0.000  0.500  0.643  1.0
  O  O5  1  0.500  0.000  0.643  1.0
  O  O6  1  0.000  0.500  0.283  1.0
  O  O7  1  0.500  0.000  0.283  1.0
  O  O8  1  0.500  0.500  0.944  1.0
[/CIF]
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The compound described by BaYMoCuO5 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. Mo(1) is bonded to one O(3) and four equivalent O(1) atoms to form MoO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Mo(1)O5 square pyramids. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted CuO5 square pyramids that share  a cornercorner with one Mo(1)O5 square pyramid and corners with four equivalent Cu(1)O5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4CuMo octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the CIF card [CIF]
data_BaYCuMoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.027
_cell_length_b   4.027
_cell_length_c   7.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.030
_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  0.995  1.0
  Y  Y1  1  0.000  0.000  0.443  1.0
  Cu  Cu2  1  0.500  0.500  0.270  1.0
  Mo  Mo3  1  0.500  0.500  0.686  1.0
  O  O4  1  0.000  0.500  0.643  1.0
  O  O5  1  0.500  0.000  0.643  1.0
  O  O6  1  0.000  0.500  0.283  1.0
  O  O7  1  0.500  0.000  0.283  1.0
  O  O8  1  0.500  0.500  0.944  1.0
[/CIF]
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