The material described by Pb2OF2 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one O(1), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing PbO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-76°. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Pb(1) atoms to form OPb4 tetrahedra that share corners with four equivalent O(3)Pb4 tetrahedra and edges with four equivalent F(1)Pb4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Pb(2) atoms to form distorted OPb4 tetrahedra that share corners with four equivalent O(3)Pb4 tetrahedra and corners with eight equivalent F(1)Pb4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form OPb4 tetrahedra that share corners with two equivalent O(1)Pb4 tetrahedra, corners with two equivalent O(2)Pb4 tetrahedra, and corners with eight equivalent F(1)Pb4 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form FPb4 tetrahedra that share corners with two equivalent O(2)Pb4 tetrahedra, corners with four equivalent O(3)Pb4 tetrahedra, corners with four equivalent F(1)Pb4 tetrahedra, and  an edgeedge with one O(1)Pb4 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Pb(1) and two equivalent Pb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pb2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.339
_cell_length_b   8.339
_cell_length_c   5.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   408.962
_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
  Pb  Pb0  1  0.000  0.258  0.795  1.0
  Pb  Pb1  1  0.258  0.000  0.205  1.0
  Pb  Pb2  1  0.000  0.742  0.795  1.0
  Pb  Pb3  1  0.742  0.000  0.205  1.0
  Pb  Pb4  1  0.500  0.238  0.688  1.0
  Pb  Pb5  1  0.238  0.500  0.312  1.0
  Pb  Pb6  1  0.500  0.762  0.688  1.0
  Pb  Pb7  1  0.762  0.500  0.312  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.500  0.000  0.475  1.0
  O  O11  1  0.000  0.500  0.525  1.0
  F  F12  1  0.724  0.276  0.000  1.0
  F  F13  1  0.276  0.276  0.000  1.0
  F  F14  1  0.276  0.724  0.000  1.0
  F  F15  1  0.724  0.724  0.000  1.0
  F  F16  1  0.794  0.206  0.500  1.0
  F  F17  1  0.206  0.206  0.500  1.0
  F  F18  1  0.206  0.794  0.500  1.0
  F  F19  1  0.794  0.794  0.500  1.0
[/CIF]
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The material described by Pb2OF2 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one O(1), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing PbO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-76°. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Pb(1) atoms to form OPb4 tetrahedra that share corners with four equivalent O(3)Pb4 tetrahedra and edges with four equivalent F(1)Pb4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Pb(2) atoms to form distorted OPb4 tetrahedra that share corners with four equivalent O(3)Pb4 tetrahedra and corners with eight equivalent F(1)Pb4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form OPb4 tetrahedra that share corners with two equivalent O(1)Pb4 tetrahedra, corners with two equivalent O(2)Pb4 tetrahedra, and corners with eight equivalent F(1)Pb4 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form FPb4 tetrahedra that share corners with two equivalent O(2)Pb4 tetrahedra, corners with four equivalent O(3)Pb4 tetrahedra, corners with four equivalent F(1)Pb4 tetrahedra, and  an edgeedge with one O(1)Pb4 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Pb(1) and two equivalent Pb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pb2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.339
_cell_length_b   8.339
_cell_length_c   5.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   408.962
_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
  Pb  Pb0  1  0.000  0.258  0.795  1.0
  Pb  Pb1  1  0.258  0.000  0.205  1.0
  Pb  Pb2  1  0.000  0.742  0.795  1.0
  Pb  Pb3  1  0.742  0.000  0.205  1.0
  Pb  Pb4  1  0.500  0.238  0.688  1.0
  Pb  Pb5  1  0.238  0.500  0.312  1.0
  Pb  Pb6  1  0.500  0.762  0.688  1.0
  Pb  Pb7  1  0.762  0.500  0.312  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.500  0.000  0.475  1.0
  O  O11  1  0.000  0.500  0.525  1.0
  F  F12  1  0.724  0.276  0.000  1.0
  F  F13  1  0.276  0.276  0.000  1.0
  F  F14  1  0.276  0.724  0.000  1.0
  F  F15  1  0.724  0.724  0.000  1.0
  F  F16  1  0.794  0.206  0.500  1.0
  F  F17  1  0.206  0.206  0.500  1.0
  F  F18  1  0.206  0.794  0.500  1.0
  F  F19  1  0.794  0.794  0.500  1.0
[/CIF]
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