The material structure described by Pb2YBa2Cu3O8 crystallizes in the monoclinic P2/m space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(2) atoms. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Pb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Cu(2), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ba2YCu3(PbO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.875
_cell_length_b   3.921
_cell_length_c   16.548
_cell_angle_alpha   88.910
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.382
_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  0.989  0.223  1.0
  Ba  Ba1  1  0.000  0.011  0.777  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.498  0.098  1.0
  Cu  Cu4  1  0.500  0.502  0.902  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Pb  Pb6  1  0.500  0.491  0.392  1.0
  Pb  Pb7  1  0.500  0.509  0.608  1.0
  O  O8  1  0.500  0.488  0.258  1.0
  O  O9  1  0.500  0.512  0.742  1.0
  O  O10  1  0.000  0.875  0.392  1.0
  O  O11  1  0.000  0.125  0.608  1.0
  O  O12  1  0.000  0.498  0.087  1.0
  O  O13  1  0.500  0.000  0.912  1.0
  O  O14  1  0.000  0.502  0.913  1.0
  O  O15  1  0.500  1.000  0.088  1.0
[/CIF]
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The material structure described by Pb2YBa2Cu3O8 crystallizes in the monoclinic P2/m space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(2) atoms. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Pb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Cu(2), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ba2YCu3(PbO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.875
_cell_length_b   3.921
_cell_length_c   16.548
_cell_angle_alpha   88.910
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.382
_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  0.989  0.223  1.0
  Ba  Ba1  1  0.000  0.011  0.777  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.498  0.098  1.0
  Cu  Cu4  1  0.500  0.502  0.902  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Pb  Pb6  1  0.500  0.491  0.392  1.0
  Pb  Pb7  1  0.500  0.509  0.608  1.0
  O  O8  1  0.500  0.488  0.258  1.0
  O  O9  1  0.500  0.512  0.742  1.0
  O  O10  1  0.000  0.875  0.392  1.0
  O  O11  1  0.000  0.125  0.608  1.0
  O  O12  1  0.000  0.498  0.087  1.0
  O  O13  1  0.500  0.000  0.912  1.0
  O  O14  1  0.000  0.502  0.913  1.0
  O  O15  1  0.500  1.000  0.088  1.0
[/CIF]
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