The material described by Tl2Pb2O7 crystallizes in the cubic Fd-3m space group. Tl(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Pb(1) is bonded to six equivalent O(1) atoms to form distorted corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tl(1) and two equivalent Pb(1) atoms to form OTl2Pb2 tetrahedra that share corners with two equivalent O(2)Tl4 tetrahedra, corners with twelve equivalent O(1)Tl2Pb2 tetrahedra,  an edgeedge with one O(2)Tl4 tetrahedra, and edges with four equivalent O(1)Tl2Pb2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Tl(1) atoms to form OTl4 tetrahedra that share corners with four equivalent O(2)Tl4 tetrahedra, corners with twelve equivalent O(1)Tl2Pb2 tetrahedra, and edges with six equivalent O(1)Tl2Pb2 tetrahedra. is represented by the CIF card [CIF]
data_Tl2Pb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.689
_cell_length_b   7.689
_cell_length_c   7.689
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   321.452
_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
  Tl  Tl0  1  0.625  0.625  0.125  1.0
  Tl  Tl1  1  0.625  0.625  0.625  1.0
  Tl  Tl2  1  0.625  0.125  0.625  1.0
  Tl  Tl3  1  0.125  0.625  0.625  1.0
  Pb  Pb4  1  0.125  0.125  0.125  1.0
  Pb  Pb5  1  0.625  0.125  0.125  1.0
  Pb  Pb6  1  0.125  0.625  0.125  1.0
  Pb  Pb7  1  0.125  0.125  0.625  1.0
  O  O8  1  0.029  0.471  0.471  1.0
  O  O9  1  0.779  0.779  0.221  1.0
  O  O10  1  0.779  0.221  0.221  1.0
  O  O11  1  0.029  0.029  0.471  1.0
  O  O12  1  0.750  0.750  0.750  1.0
  O  O13  1  0.029  0.471  0.029  1.0
  O  O14  1  0.471  0.029  0.471  1.0
  O  O15  1  0.221  0.779  0.221  1.0
  O  O16  1  0.221  0.221  0.779  1.0
  O  O17  1  0.779  0.221  0.779  1.0
  O  O18  1  0.500  0.500  0.500  1.0
  O  O19  1  0.471  0.029  0.029  1.0
  O  O20  1  0.471  0.471  0.029  1.0
  O  O21  1  0.221  0.779  0.779  1.0
[/CIF]
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The material described by Tl2Pb2O7 crystallizes in the cubic Fd-3m space group. Tl(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Pb(1) is bonded to six equivalent O(1) atoms to form distorted corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tl(1) and two equivalent Pb(1) atoms to form OTl2Pb2 tetrahedra that share corners with two equivalent O(2)Tl4 tetrahedra, corners with twelve equivalent O(1)Tl2Pb2 tetrahedra,  an edgeedge with one O(2)Tl4 tetrahedra, and edges with four equivalent O(1)Tl2Pb2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Tl(1) atoms to form OTl4 tetrahedra that share corners with four equivalent O(2)Tl4 tetrahedra, corners with twelve equivalent O(1)Tl2Pb2 tetrahedra, and edges with six equivalent O(1)Tl2Pb2 tetrahedra. is represented by the CIF card [CIF]
data_Tl2Pb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.689
_cell_length_b   7.689
_cell_length_c   7.689
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   321.452
_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
  Tl  Tl0  1  0.625  0.625  0.125  1.0
  Tl  Tl1  1  0.625  0.625  0.625  1.0
  Tl  Tl2  1  0.625  0.125  0.625  1.0
  Tl  Tl3  1  0.125  0.625  0.625  1.0
  Pb  Pb4  1  0.125  0.125  0.125  1.0
  Pb  Pb5  1  0.625  0.125  0.125  1.0
  Pb  Pb6  1  0.125  0.625  0.125  1.0
  Pb  Pb7  1  0.125  0.125  0.625  1.0
  O  O8  1  0.029  0.471  0.471  1.0
  O  O9  1  0.779  0.779  0.221  1.0
  O  O10  1  0.779  0.221  0.221  1.0
  O  O11  1  0.029  0.029  0.471  1.0
  O  O12  1  0.750  0.750  0.750  1.0
  O  O13  1  0.029  0.471  0.029  1.0
  O  O14  1  0.471  0.029  0.471  1.0
  O  O15  1  0.221  0.779  0.221  1.0
  O  O16  1  0.221  0.221  0.779  1.0
  O  O17  1  0.779  0.221  0.779  1.0
  O  O18  1  0.500  0.500  0.500  1.0
  O  O19  1  0.471  0.029  0.029  1.0
  O  O20  1  0.471  0.471  0.029  1.0
  O  O21  1  0.221  0.779  0.779  1.0
[/CIF]
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