The crystal structure described by CaTi2PbO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. Pb(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ti(2) and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), and four equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_CaTi2PbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.901
_cell_length_b   3.901
_cell_length_c   8.179
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.477
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.000  0.000  0.037  1.0
  Ti  Ti1  1  0.500  0.500  0.257  1.0
  Ti  Ti2  1  0.500  0.500  0.769  1.0
  Pb  Pb3  1  0.000  0.000  0.527  1.0
  O  O4  1  0.000  0.500  0.220  1.0
  O  O5  1  0.000  0.500  0.739  1.0
  O  O6  1  0.500  0.000  0.220  1.0
  O  O7  1  0.500  0.000  0.739  1.0
  O  O8  1  0.500  0.500  0.987  1.0
  O  O9  1  0.500  0.500  0.482  1.0
[/CIF]
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The crystal structure described by CaTi2PbO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. Pb(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ti(2) and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), and four equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_CaTi2PbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.901
_cell_length_b   3.901
_cell_length_c   8.179
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.477
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.000  0.000  0.037  1.0
  Ti  Ti1  1  0.500  0.500  0.257  1.0
  Ti  Ti2  1  0.500  0.500  0.769  1.0
  Pb  Pb3  1  0.000  0.000  0.527  1.0
  O  O4  1  0.000  0.500  0.220  1.0
  O  O5  1  0.000  0.500  0.739  1.0
  O  O6  1  0.500  0.000  0.220  1.0
  O  O7  1  0.500  0.000  0.739  1.0
  O  O8  1  0.500  0.500  0.987  1.0
  O  O9  1  0.500  0.500  0.482  1.0
[/CIF]
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