The compound described by PbBaSrYCu3O7 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(5), two equivalent O(6), and four equivalent O(1) atoms. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(2) and one O(7) atom. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one O(1), two equivalent O(5), and two equivalent O(6) atoms. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(3), and one Pb(1) atom to form a mixture of distorted corner and edge-sharing OBa4CuPb octahedra. The corner-sharing octahedral tilt angles are 23°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(3) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(3) atoms. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ba(1), one Cu(2), and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_BaSrYCu3PbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.850
_cell_length_b   3.866
_cell_length_c   14.347
_cell_angle_alpha   81.635
_cell_angle_beta   82.290
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.282
_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  0.689  0.699  0.623  1.0
  Sr  Sr1  1  0.431  0.434  0.137  1.0
  Y  Y2  1  0.557  0.556  0.886  1.0
  Cu  Cu3  1  0.997  0.996  0.005  1.0
  Cu  Cu4  1  0.850  0.884  0.301  1.0
  Cu  Cu5  1  0.115  0.117  0.769  1.0
  Pb  Pb6  1  0.287  0.290  0.425  1.0
  O  O7  1  0.209  0.225  0.583  1.0
  O  O8  1  0.913  0.891  0.173  1.0
  O  O9  1  0.505  0.002  0.991  1.0
  O  O10  1  0.004  0.503  0.991  1.0
  O  O11  1  0.108  0.609  0.784  1.0
  O  O12  1  0.608  0.109  0.784  1.0
  O  O13  1  0.784  0.885  0.432  1.0
[/CIF]
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The compound described by PbBaSrYCu3O7 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(5), two equivalent O(6), and four equivalent O(1) atoms. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(2) and one O(7) atom. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one O(1), two equivalent O(5), and two equivalent O(6) atoms. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(3), and one Pb(1) atom to form a mixture of distorted corner and edge-sharing OBa4CuPb octahedra. The corner-sharing octahedral tilt angles are 23°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(3) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(3) atoms. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ba(1), one Cu(2), and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_BaSrYCu3PbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.850
_cell_length_b   3.866
_cell_length_c   14.347
_cell_angle_alpha   81.635
_cell_angle_beta   82.290
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.282
_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  0.689  0.699  0.623  1.0
  Sr  Sr1  1  0.431  0.434  0.137  1.0
  Y  Y2  1  0.557  0.556  0.886  1.0
  Cu  Cu3  1  0.997  0.996  0.005  1.0
  Cu  Cu4  1  0.850  0.884  0.301  1.0
  Cu  Cu5  1  0.115  0.117  0.769  1.0
  Pb  Pb6  1  0.287  0.290  0.425  1.0
  O  O7  1  0.209  0.225  0.583  1.0
  O  O8  1  0.913  0.891  0.173  1.0
  O  O9  1  0.505  0.002  0.991  1.0
  O  O10  1  0.004  0.503  0.991  1.0
  O  O11  1  0.108  0.609  0.784  1.0
  O  O12  1  0.608  0.109  0.784  1.0
  O  O13  1  0.784  0.885  0.432  1.0
[/CIF]
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