The material structure described by Cu6PbO8 crystallizes in the orthorhombic Immm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with two equivalent Pb(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Cu site, Cu(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share edges with two equivalent Cu(3)O6 octahedra, edges with two equivalent Pb(1)O6 octahedra, and edges with eight equivalent Cu(1)O6 octahedra. In the third Cu site, Cu(3) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with eight equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Pb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form PbO6 octahedra that share corners with six equivalent Cu(3)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with eight equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2) and four equivalent Cu(1) atoms to form OCu5 square pyramids that share corners with four equivalent O(3)Cu4Pb square pyramids, corners with five equivalent O(1)Cu5 square pyramids, edges with four equivalent O(2)Cu5Pb octahedra, and edges with four equivalent O(3)Cu4Pb square pyramids. In the second O site, O(2) is bonded to one Cu(3), four equivalent Cu(1), and one Pb(1) atom to form OCu5Pb octahedra that share corners with six equivalent O(2)Cu5Pb octahedra, edges with four equivalent O(1)Cu5 square pyramids, and edges with eight equivalent O(3)Cu4Pb square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Cu(2), one Cu(3), two equivalent Cu(1), and one Pb(1) atom to form OCu4Pb square pyramids that share corners with two equivalent O(1)Cu5 square pyramids, corners with seven equivalent O(3)Cu4Pb square pyramids, edges with four equivalent O(2)Cu5Pb octahedra, edges with two equivalent O(3)Cu4Pb square pyramids, and edges with two equivalent O(1)Cu5 square pyramids. is represented by the CIF card [CIF]
data_Cu6PbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.190
_cell_length_b   6.190
_cell_length_c   6.190
_cell_angle_alpha   122.579
_cell_angle_beta   120.003
_cell_angle_gamma   87.793
_symmetry_Int_Tables_number   1
_cell_volume   164.157
_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
  Cu  Cu0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Pb  Pb6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.731  0.231  0.500  1.0
  O  O8  1  0.740  0.740  0.000  1.0
  O  O9  1  0.280  0.753  0.032  1.0
  O  O10  1  0.720  0.753  0.473  1.0
  O  O11  1  0.280  0.247  0.527  1.0
  O  O12  1  0.720  0.247  0.968  1.0
  O  O13  1  0.260  0.260  0.000  1.0
  O  O14  1  0.269  0.769  0.500  1.0
[/CIF]
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The material structure described by Cu6PbO8 crystallizes in the orthorhombic Immm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with two equivalent Pb(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Cu site, Cu(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share edges with two equivalent Cu(3)O6 octahedra, edges with two equivalent Pb(1)O6 octahedra, and edges with eight equivalent Cu(1)O6 octahedra. In the third Cu site, Cu(3) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with eight equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Pb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form PbO6 octahedra that share corners with six equivalent Cu(3)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with eight equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2) and four equivalent Cu(1) atoms to form OCu5 square pyramids that share corners with four equivalent O(3)Cu4Pb square pyramids, corners with five equivalent O(1)Cu5 square pyramids, edges with four equivalent O(2)Cu5Pb octahedra, and edges with four equivalent O(3)Cu4Pb square pyramids. In the second O site, O(2) is bonded to one Cu(3), four equivalent Cu(1), and one Pb(1) atom to form OCu5Pb octahedra that share corners with six equivalent O(2)Cu5Pb octahedra, edges with four equivalent O(1)Cu5 square pyramids, and edges with eight equivalent O(3)Cu4Pb square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Cu(2), one Cu(3), two equivalent Cu(1), and one Pb(1) atom to form OCu4Pb square pyramids that share corners with two equivalent O(1)Cu5 square pyramids, corners with seven equivalent O(3)Cu4Pb square pyramids, edges with four equivalent O(2)Cu5Pb octahedra, edges with two equivalent O(3)Cu4Pb square pyramids, and edges with two equivalent O(1)Cu5 square pyramids. is represented by the CIF card [CIF]
data_Cu6PbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.190
_cell_length_b   6.190
_cell_length_c   6.190
_cell_angle_alpha   122.579
_cell_angle_beta   120.003
_cell_angle_gamma   87.793
_symmetry_Int_Tables_number   1
_cell_volume   164.157
_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
  Cu  Cu0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Pb  Pb6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.731  0.231  0.500  1.0
  O  O8  1  0.740  0.740  0.000  1.0
  O  O9  1  0.280  0.753  0.032  1.0
  O  O10  1  0.720  0.753  0.473  1.0
  O  O11  1  0.280  0.247  0.527  1.0
  O  O12  1  0.720  0.247  0.968  1.0
  O  O13  1  0.260  0.260  0.000  1.0
  O  O14  1  0.269  0.769  0.500  1.0
[/CIF]
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