The material structure described by CaTi2PbO6 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ti(1), and one Pb(1) atom. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Pb(1) atoms to form distorted corner-sharing OTi2Pb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CaTi2PbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.818
_cell_length_b   5.851
_cell_length_c   5.851
_cell_angle_alpha   81.829
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.412
_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  0.946  0.946  1.0
  Ti  Ti1  1  0.500  0.480  0.986  1.0
  Ti  Ti2  1  0.500  0.986  0.480  1.0
  Pb  Pb3  1  0.000  0.469  0.469  1.0
  O  O4  1  0.500  0.249  0.821  1.0
  O  O5  1  0.500  0.821  0.249  1.0
  O  O6  1  0.000  0.534  0.037  1.0
  O  O7  1  0.000  0.037  0.534  1.0
  O  O8  1  0.500  0.302  0.302  1.0
  O  O9  1  0.500  0.765  0.765  1.0
[/CIF]
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The material structure described by CaTi2PbO6 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ti(1), and one Pb(1) atom. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Pb(1) atoms to form distorted corner-sharing OTi2Pb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CaTi2PbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.818
_cell_length_b   5.851
_cell_length_c   5.851
_cell_angle_alpha   81.829
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.412
_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  0.946  0.946  1.0
  Ti  Ti1  1  0.500  0.480  0.986  1.0
  Ti  Ti2  1  0.500  0.986  0.480  1.0
  Pb  Pb3  1  0.000  0.469  0.469  1.0
  O  O4  1  0.500  0.249  0.821  1.0
  O  O5  1  0.500  0.821  0.249  1.0
  O  O6  1  0.000  0.534  0.037  1.0
  O  O7  1  0.000  0.037  0.534  1.0
  O  O8  1  0.500  0.302  0.302  1.0
  O  O9  1  0.500  0.765  0.765  1.0
[/CIF]
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