The compound described by Pb2CuB2O6 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1), one B(1), and one Pb(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1), one B(1), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuB2(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.844
_cell_length_b   5.763
_cell_length_c   6.277
_cell_angle_alpha   64.496
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.756
_cell_formula_units_Z   2
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  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.500  1.0
  B  B2  1  0.752  0.263  0.843  1.0
  B  B3  1  0.248  0.737  0.157  1.0
  B  B4  1  0.252  0.737  0.657  1.0
  B  B5  1  0.748  0.263  0.343  1.0
  Pb  Pb6  1  0.392  0.193  0.663  1.0
  Pb  Pb7  1  0.892  0.807  0.837  1.0
  Pb  Pb8  1  0.608  0.807  0.337  1.0
  Pb  Pb9  1  0.108  0.193  0.163  1.0
  O  O10  1  0.177  0.971  0.586  1.0
  O  O11  1  0.906  0.261  0.794  1.0
  O  O12  1  0.323  0.971  0.086  1.0
  O  O13  1  0.094  0.739  0.206  1.0
  O  O14  1  0.182  0.513  0.680  1.0
  O  O15  1  0.594  0.261  0.294  1.0
  O  O16  1  0.682  0.487  0.820  1.0
  O  O17  1  0.677  0.029  0.914  1.0
  O  O18  1  0.823  0.029  0.414  1.0
  O  O19  1  0.818  0.487  0.320  1.0
  O  O20  1  0.406  0.739  0.706  1.0
  O  O21  1  0.318  0.513  0.180  1.0
[/CIF]
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The compound described by Pb2CuB2O6 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1), one B(1), and one Pb(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1), one B(1), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuB2(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.844
_cell_length_b   5.763
_cell_length_c   6.277
_cell_angle_alpha   64.496
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.756
_cell_formula_units_Z   2
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  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.500  1.0
  B  B2  1  0.752  0.263  0.843  1.0
  B  B3  1  0.248  0.737  0.157  1.0
  B  B4  1  0.252  0.737  0.657  1.0
  B  B5  1  0.748  0.263  0.343  1.0
  Pb  Pb6  1  0.392  0.193  0.663  1.0
  Pb  Pb7  1  0.892  0.807  0.837  1.0
  Pb  Pb8  1  0.608  0.807  0.337  1.0
  Pb  Pb9  1  0.108  0.193  0.163  1.0
  O  O10  1  0.177  0.971  0.586  1.0
  O  O11  1  0.906  0.261  0.794  1.0
  O  O12  1  0.323  0.971  0.086  1.0
  O  O13  1  0.094  0.739  0.206  1.0
  O  O14  1  0.182  0.513  0.680  1.0
  O  O15  1  0.594  0.261  0.294  1.0
  O  O16  1  0.682  0.487  0.820  1.0
  O  O17  1  0.677  0.029  0.914  1.0
  O  O18  1  0.823  0.029  0.414  1.0
  O  O19  1  0.818  0.487  0.320  1.0
  O  O20  1  0.406  0.739  0.706  1.0
  O  O21  1  0.318  0.513  0.180  1.0
[/CIF]
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