The material structure described by Zr2Ti(PbO3)3 crystallizes in the trigonal P3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Zr(2), one Ti(1), and one Pb(1) atom. is represented by the CIF file [CIF]
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.853
_cell_length_b   5.853
_cell_length_c   7.291
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   216.300
_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
  Zr  Zr0  1  0.667  0.333  0.680  1.0
  Zr  Zr1  1  0.000  0.000  0.024  1.0
  Ti  Ti2  1  0.333  0.667  0.355  1.0
  Pb  Pb3  1  0.333  0.667  0.907  1.0
  Pb  Pb4  1  0.667  0.333  0.224  1.0
  Pb  Pb5  1  0.000  0.000  0.558  1.0
  O  O6  1  0.500  0.999  0.477  1.0
  O  O7  1  0.841  0.681  0.818  1.0
  O  O8  1  0.177  0.354  0.161  1.0
  O  O9  1  0.500  0.500  0.477  1.0
  O  O10  1  0.841  0.159  0.818  1.0
  O  O11  1  0.177  0.823  0.161  1.0
  O  O12  1  0.001  0.500  0.477  1.0
  O  O13  1  0.319  0.159  0.818  1.0
  O  O14  1  0.646  0.823  0.161  1.0
[/CIF]
.
The material structure described by Zr2Ti(PbO3)3 crystallizes in the trigonal P3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Zr(2), one Ti(1), and one Pb(1) atom. is represented by the CIF file [CIF]
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.853
_cell_length_b   5.853
_cell_length_c   7.291
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   216.300
_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
  Zr  Zr0  1  0.667  0.333  0.680  1.0
  Zr  Zr1  1  0.000  0.000  0.024  1.0
  Ti  Ti2  1  0.333  0.667  0.355  1.0
  Pb  Pb3  1  0.333  0.667  0.907  1.0
  Pb  Pb4  1  0.667  0.333  0.224  1.0
  Pb  Pb5  1  0.000  0.000  0.558  1.0
  O  O6  1  0.500  0.999  0.477  1.0
  O  O7  1  0.841  0.681  0.818  1.0
  O  O8  1  0.177  0.354  0.161  1.0
  O  O9  1  0.500  0.500  0.477  1.0
  O  O10  1  0.841  0.159  0.818  1.0
  O  O11  1  0.177  0.823  0.161  1.0
  O  O12  1  0.001  0.500  0.477  1.0
  O  O13  1  0.319  0.159  0.818  1.0
  O  O14  1  0.646  0.823  0.161  1.0
[/CIF]
.