The compound described by AgPb2OCl3F crystallizes in the tetragonal I4_1md space group. Ag(1) is bonded to one Cl(1), one Cl(2), and four equivalent Cl(3) atoms to form corner-sharing AgCl6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent F(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to two equivalent O(1), one Cl(1), and one F(1) atom. O(1) is bonded in a trigonal non-coplanar geometry to one Pb(1) and two equivalent Pb(2) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to two equivalent Ag(1) and two equivalent Pb(2) atoms. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent Ag(1) atoms. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to two equivalent Ag(1) atoms. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_AgPb2Cl3OF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.153
_cell_length_b   10.153
_cell_length_c   10.153
_cell_angle_alpha   120.255
_cell_angle_beta   120.255
_cell_angle_gamma   89.560
_symmetry_Int_Tables_number   1
_cell_volume   737.269
_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
  Ag  Ag0  1  0.251  0.502  0.251  1.0
  Ag  Ag1  1  0.251  0.001  0.749  1.0
  Ag  Ag2  1  0.751  0.501  0.249  1.0
  Ag  Ag3  1  0.252  0.501  0.751  1.0
  Pb  Pb4  1  0.539  0.227  0.688  1.0
  Pb  Pb5  1  0.539  0.851  0.312  1.0
  Pb  Pb6  1  0.913  0.221  0.692  1.0
  Pb  Pb7  1  0.529  0.221  0.308  1.0
  Pb  Pb8  1  0.971  0.779  0.808  1.0
  Pb  Pb9  1  0.971  0.163  0.192  1.0
  Pb  Pb10  1  0.601  0.789  0.812  1.0
  Pb  Pb11  1  0.977  0.789  0.188  1.0
  Cl  Cl12  1  0.933  0.433  0.500  1.0
  Cl  Cl13  1  0.320  0.820  0.500  1.0
  Cl  Cl14  1  0.326  0.827  0.903  1.0
  Cl  Cl15  1  0.924  0.423  0.097  1.0
  Cl  Cl16  1  0.326  0.423  0.499  1.0
  Cl  Cl17  1  0.924  0.827  0.501  1.0
  Cl  Cl18  1  0.570  0.570  0.000  1.0
  Cl  Cl19  1  0.183  0.183  0.000  1.0
  Cl  Cl20  1  0.173  0.174  0.597  1.0
  Cl  Cl21  1  0.577  0.576  0.403  1.0
  Cl  Cl22  1  0.173  0.576  0.999  1.0
  Cl  Cl23  1  0.577  0.174  0.001  1.0
  O  O24  1  0.694  0.076  0.382  1.0
  O  O25  1  0.694  0.312  0.618  1.0
  O  O26  1  0.062  0.944  0.118  1.0
  O  O27  1  0.826  0.944  0.882  1.0
  F  F28  1  0.400  0.044  0.355  1.0
  F  F29  1  0.689  0.044  0.645  1.0
  F  F30  1  0.794  0.939  0.145  1.0
  F  F31  1  0.794  0.650  0.855  1.0
[/CIF]
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The compound described by AgPb2OCl3F crystallizes in the tetragonal I4_1md space group. Ag(1) is bonded to one Cl(1), one Cl(2), and four equivalent Cl(3) atoms to form corner-sharing AgCl6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent F(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to two equivalent O(1), one Cl(1), and one F(1) atom. O(1) is bonded in a trigonal non-coplanar geometry to one Pb(1) and two equivalent Pb(2) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to two equivalent Ag(1) and two equivalent Pb(2) atoms. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent Ag(1) atoms. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to two equivalent Ag(1) atoms. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_AgPb2Cl3OF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.153
_cell_length_b   10.153
_cell_length_c   10.153
_cell_angle_alpha   120.255
_cell_angle_beta   120.255
_cell_angle_gamma   89.560
_symmetry_Int_Tables_number   1
_cell_volume   737.269
_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
  Ag  Ag0  1  0.251  0.502  0.251  1.0
  Ag  Ag1  1  0.251  0.001  0.749  1.0
  Ag  Ag2  1  0.751  0.501  0.249  1.0
  Ag  Ag3  1  0.252  0.501  0.751  1.0
  Pb  Pb4  1  0.539  0.227  0.688  1.0
  Pb  Pb5  1  0.539  0.851  0.312  1.0
  Pb  Pb6  1  0.913  0.221  0.692  1.0
  Pb  Pb7  1  0.529  0.221  0.308  1.0
  Pb  Pb8  1  0.971  0.779  0.808  1.0
  Pb  Pb9  1  0.971  0.163  0.192  1.0
  Pb  Pb10  1  0.601  0.789  0.812  1.0
  Pb  Pb11  1  0.977  0.789  0.188  1.0
  Cl  Cl12  1  0.933  0.433  0.500  1.0
  Cl  Cl13  1  0.320  0.820  0.500  1.0
  Cl  Cl14  1  0.326  0.827  0.903  1.0
  Cl  Cl15  1  0.924  0.423  0.097  1.0
  Cl  Cl16  1  0.326  0.423  0.499  1.0
  Cl  Cl17  1  0.924  0.827  0.501  1.0
  Cl  Cl18  1  0.570  0.570  0.000  1.0
  Cl  Cl19  1  0.183  0.183  0.000  1.0
  Cl  Cl20  1  0.173  0.174  0.597  1.0
  Cl  Cl21  1  0.577  0.576  0.403  1.0
  Cl  Cl22  1  0.173  0.576  0.999  1.0
  Cl  Cl23  1  0.577  0.174  0.001  1.0
  O  O24  1  0.694  0.076  0.382  1.0
  O  O25  1  0.694  0.312  0.618  1.0
  O  O26  1  0.062  0.944  0.118  1.0
  O  O27  1  0.826  0.944  0.882  1.0
  F  F28  1  0.400  0.044  0.355  1.0
  F  F29  1  0.689  0.044  0.645  1.0
  F  F30  1  0.794  0.939  0.145  1.0
  F  F31  1  0.794  0.650  0.855  1.0
[/CIF]
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