The material structure described by CuPbAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Cu(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. As(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-59°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1), one Pb(1), and one As(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1), one Pb(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cu(1), one Pb(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one As(1) atom. is represented by the CIF file [CIF]
data_CuAsPbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.049
_cell_length_b   8.473
_cell_length_c   8.959
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   459.191
_cell_formula_units_Z   4
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  0.747  0.742  0.995  1.0
  Cu  Cu1  1  0.247  0.758  0.005  1.0
  Cu  Cu2  1  0.253  0.242  0.505  1.0
  Cu  Cu3  1  0.753  0.258  0.495  1.0
  As  As4  1  0.988  0.632  0.294  1.0
  As  As5  1  0.488  0.868  0.706  1.0
  As  As6  1  0.012  0.132  0.206  1.0
  As  As7  1  0.512  0.368  0.794  1.0
  Pb  Pb8  1  0.039  0.625  0.663  1.0
  Pb  Pb9  1  0.539  0.875  0.337  1.0
  Pb  Pb10  1  0.961  0.125  0.837  1.0
  Pb  Pb11  1  0.461  0.375  0.163  1.0
  O  O12  1  0.005  0.647  0.937  1.0
  O  O13  1  0.505  0.853  0.063  1.0
  O  O14  1  0.995  0.147  0.563  1.0
  O  O15  1  0.495  0.353  0.437  1.0
  O  O16  1  0.739  0.849  0.806  1.0
  O  O17  1  0.239  0.651  0.194  1.0
  O  O18  1  0.261  0.349  0.694  1.0
  O  O19  1  0.761  0.151  0.306  1.0
  O  O20  1  0.252  0.872  0.821  1.0
  O  O21  1  0.752  0.628  0.179  1.0
  O  O22  1  0.748  0.372  0.679  1.0
  O  O23  1  0.248  0.128  0.321  1.0
  O  O24  1  0.010  0.463  0.397  1.0
  O  O25  1  0.510  0.037  0.603  1.0
  O  O26  1  0.990  0.963  0.103  1.0
  O  O27  1  0.490  0.537  0.897  1.0
  O  O28  1  0.946  0.788  0.413  1.0
  O  O29  1  0.446  0.712  0.587  1.0
  O  O30  1  0.054  0.288  0.087  1.0
  O  O31  1  0.554  0.212  0.913  1.0
[/CIF]
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The material structure described by CuPbAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Cu(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. As(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-59°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1), one Pb(1), and one As(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1), one Pb(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cu(1), one Pb(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one As(1) atom. is represented by the CIF file [CIF]
data_CuAsPbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.049
_cell_length_b   8.473
_cell_length_c   8.959
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   459.191
_cell_formula_units_Z   4
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  0.747  0.742  0.995  1.0
  Cu  Cu1  1  0.247  0.758  0.005  1.0
  Cu  Cu2  1  0.253  0.242  0.505  1.0
  Cu  Cu3  1  0.753  0.258  0.495  1.0
  As  As4  1  0.988  0.632  0.294  1.0
  As  As5  1  0.488  0.868  0.706  1.0
  As  As6  1  0.012  0.132  0.206  1.0
  As  As7  1  0.512  0.368  0.794  1.0
  Pb  Pb8  1  0.039  0.625  0.663  1.0
  Pb  Pb9  1  0.539  0.875  0.337  1.0
  Pb  Pb10  1  0.961  0.125  0.837  1.0
  Pb  Pb11  1  0.461  0.375  0.163  1.0
  O  O12  1  0.005  0.647  0.937  1.0
  O  O13  1  0.505  0.853  0.063  1.0
  O  O14  1  0.995  0.147  0.563  1.0
  O  O15  1  0.495  0.353  0.437  1.0
  O  O16  1  0.739  0.849  0.806  1.0
  O  O17  1  0.239  0.651  0.194  1.0
  O  O18  1  0.261  0.349  0.694  1.0
  O  O19  1  0.761  0.151  0.306  1.0
  O  O20  1  0.252  0.872  0.821  1.0
  O  O21  1  0.752  0.628  0.179  1.0
  O  O22  1  0.748  0.372  0.679  1.0
  O  O23  1  0.248  0.128  0.321  1.0
  O  O24  1  0.010  0.463  0.397  1.0
  O  O25  1  0.510  0.037  0.603  1.0
  O  O26  1  0.990  0.963  0.103  1.0
  O  O27  1  0.490  0.537  0.897  1.0
  O  O28  1  0.946  0.788  0.413  1.0
  O  O29  1  0.446  0.712  0.587  1.0
  O  O30  1  0.054  0.288  0.087  1.0
  O  O31  1  0.554  0.212  0.913  1.0
[/CIF]
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