The crystal structure described by ZnPb2F6 crystallizes in the tetragonal P4_2/ncm space group. Zn(1) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. Pb(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. There are five inequivalent F sites. In the first F site, F(5) is bonded in a linear geometry to two equivalent Zn(1) atoms. In the second F site, F(1) is bonded to four equivalent Pb(1) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the third F site, F(2) is bonded to four equivalent Pb(1) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fourth F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Zn(1) atoms. In the fifth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1) and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_ZnPb2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.648
_cell_length_b   5.648
_cell_length_c   15.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.248
_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
  Zn  Zn0  1  0.750  0.250  0.250  1.0
  Zn  Zn1  1  0.250  0.250  0.750  1.0
  Zn  Zn2  1  0.750  0.750  0.750  1.0
  Zn  Zn3  1  0.250  0.750  0.250  1.0
  Pb  Pb4  1  0.259  0.759  0.595  1.0
  Pb  Pb5  1  0.741  0.241  0.595  1.0
  Pb  Pb6  1  0.759  0.259  0.905  1.0
  Pb  Pb7  1  0.259  0.241  0.095  1.0
  Pb  Pb8  1  0.741  0.759  0.095  1.0
  Pb  Pb9  1  0.241  0.259  0.405  1.0
  Pb  Pb10  1  0.759  0.741  0.405  1.0
  Pb  Pb11  1  0.241  0.741  0.905  1.0
  F  F12  1  0.000  0.500  0.508  1.0
  F  F13  1  0.000  0.500  0.008  1.0
  F  F14  1  0.500  0.000  0.492  1.0
  F  F15  1  0.500  0.000  0.992  1.0
  F  F16  1  0.000  0.000  0.000  1.0
  F  F17  1  0.500  0.500  0.500  1.0
  F  F18  1  0.500  0.500  0.000  1.0
  F  F19  1  0.000  0.000  0.500  1.0
  F  F20  1  0.000  0.500  0.716  1.0
  F  F21  1  0.000  0.500  0.216  1.0
  F  F22  1  0.500  0.000  0.284  1.0
  F  F23  1  0.500  0.000  0.784  1.0
  F  F24  1  0.303  0.803  0.128  1.0
  F  F25  1  0.697  0.803  0.628  1.0
  F  F26  1  0.303  0.197  0.628  1.0
  F  F27  1  0.803  0.697  0.872  1.0
  F  F28  1  0.197  0.303  0.872  1.0
  F  F29  1  0.697  0.197  0.128  1.0
  F  F30  1  0.803  0.303  0.372  1.0
  F  F31  1  0.197  0.697  0.372  1.0
  F  F32  1  0.000  0.000  0.750  1.0
  F  F33  1  0.500  0.500  0.250  1.0
  F  F34  1  0.500  0.500  0.750  1.0
  F  F35  1  0.000  0.000  0.250  1.0
[/CIF]
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The crystal structure described by ZnPb2F6 crystallizes in the tetragonal P4_2/ncm space group. Zn(1) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. Pb(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. There are five inequivalent F sites. In the first F site, F(5) is bonded in a linear geometry to two equivalent Zn(1) atoms. In the second F site, F(1) is bonded to four equivalent Pb(1) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the third F site, F(2) is bonded to four equivalent Pb(1) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fourth F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Zn(1) atoms. In the fifth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1) and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_ZnPb2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.648
_cell_length_b   5.648
_cell_length_c   15.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.248
_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
  Zn  Zn0  1  0.750  0.250  0.250  1.0
  Zn  Zn1  1  0.250  0.250  0.750  1.0
  Zn  Zn2  1  0.750  0.750  0.750  1.0
  Zn  Zn3  1  0.250  0.750  0.250  1.0
  Pb  Pb4  1  0.259  0.759  0.595  1.0
  Pb  Pb5  1  0.741  0.241  0.595  1.0
  Pb  Pb6  1  0.759  0.259  0.905  1.0
  Pb  Pb7  1  0.259  0.241  0.095  1.0
  Pb  Pb8  1  0.741  0.759  0.095  1.0
  Pb  Pb9  1  0.241  0.259  0.405  1.0
  Pb  Pb10  1  0.759  0.741  0.405  1.0
  Pb  Pb11  1  0.241  0.741  0.905  1.0
  F  F12  1  0.000  0.500  0.508  1.0
  F  F13  1  0.000  0.500  0.008  1.0
  F  F14  1  0.500  0.000  0.492  1.0
  F  F15  1  0.500  0.000  0.992  1.0
  F  F16  1  0.000  0.000  0.000  1.0
  F  F17  1  0.500  0.500  0.500  1.0
  F  F18  1  0.500  0.500  0.000  1.0
  F  F19  1  0.000  0.000  0.500  1.0
  F  F20  1  0.000  0.500  0.716  1.0
  F  F21  1  0.000  0.500  0.216  1.0
  F  F22  1  0.500  0.000  0.284  1.0
  F  F23  1  0.500  0.000  0.784  1.0
  F  F24  1  0.303  0.803  0.128  1.0
  F  F25  1  0.697  0.803  0.628  1.0
  F  F26  1  0.303  0.197  0.628  1.0
  F  F27  1  0.803  0.697  0.872  1.0
  F  F28  1  0.197  0.303  0.872  1.0
  F  F29  1  0.697  0.197  0.128  1.0
  F  F30  1  0.803  0.303  0.372  1.0
  F  F31  1  0.197  0.697  0.372  1.0
  F  F32  1  0.000  0.000  0.750  1.0
  F  F33  1  0.500  0.500  0.250  1.0
  F  F34  1  0.500  0.500  0.750  1.0
  F  F35  1  0.000  0.000  0.250  1.0
[/CIF]
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