The material structure described by Zr3Ti2(PbO3)5 crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Zr site, Zr(2) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the third Zr site, Zr(3) is bonded to three equivalent O(1) and three equivalent O(5) 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 range from 13-14°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted TiO6 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 14°. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to three equivalent O(4) atoms. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to three equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(3) atom. In the second O site, O(4) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(4) atom. In the third O site, O(5) is bonded in a distorted T-shaped geometry to one Zr(2), one Zr(3), and one Pb(5) atom. In the fourth O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(3), one Ti(1), and one Pb(1) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Pb(2) atom. is represented by the CIF card [CIF]
data_Zr3Ti2(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.603
_cell_length_b   12.603
_cell_length_c   12.603
_cell_angle_alpha   26.782
_cell_angle_beta   26.782
_cell_angle_gamma   26.782
_symmetry_Int_Tables_number   1
_cell_volume   358.395
_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  0.397  0.397  0.397  1.0
  Zr  Zr1  1  0.995  0.995  0.995  1.0
  Zr  Zr2  1  0.592  0.592  0.592  1.0
  Ti  Ti3  1  0.192  0.192  0.192  1.0
  Ti  Ti4  1  0.794  0.794  0.794  1.0
  Pb  Pb5  1  0.282  0.282  0.282  1.0
  Pb  Pb6  1  0.884  0.884  0.884  1.0
  Pb  Pb7  1  0.490  0.490  0.490  1.0
  Pb  Pb8  1  0.088  0.088  0.088  1.0
  Pb  Pb9  1  0.685  0.685  0.685  1.0
  O  O10  1  0.919  0.387  0.387  1.0
  O  O11  1  0.504  0.999  0.999  1.0
  O  O12  1  0.101  0.606  0.606  1.0
  O  O13  1  0.718  0.195  0.195  1.0
  O  O14  1  0.317  0.792  0.792  1.0
  O  O15  1  0.387  0.387  0.919  1.0
  O  O16  1  0.999  0.999  0.504  1.0
  O  O17  1  0.606  0.606  0.101  1.0
  O  O18  1  0.195  0.195  0.718  1.0
  O  O19  1  0.792  0.792  0.317  1.0
  O  O20  1  0.387  0.919  0.387  1.0
  O  O21  1  0.999  0.504  0.999  1.0
  O  O22  1  0.606  0.101  0.606  1.0
  O  O23  1  0.195  0.718  0.195  1.0
  O  O24  1  0.792  0.317  0.792  1.0
[/CIF]
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The material structure described by Zr3Ti2(PbO3)5 crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Zr site, Zr(2) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the third Zr site, Zr(3) is bonded to three equivalent O(1) and three equivalent O(5) 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 range from 13-14°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted TiO6 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 14°. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to three equivalent O(4) atoms. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to three equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(3) atom. In the second O site, O(4) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(4) atom. In the third O site, O(5) is bonded in a distorted T-shaped geometry to one Zr(2), one Zr(3), and one Pb(5) atom. In the fourth O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(3), one Ti(1), and one Pb(1) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Pb(2) atom. is represented by the CIF card [CIF]
data_Zr3Ti2(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.603
_cell_length_b   12.603
_cell_length_c   12.603
_cell_angle_alpha   26.782
_cell_angle_beta   26.782
_cell_angle_gamma   26.782
_symmetry_Int_Tables_number   1
_cell_volume   358.395
_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  0.397  0.397  0.397  1.0
  Zr  Zr1  1  0.995  0.995  0.995  1.0
  Zr  Zr2  1  0.592  0.592  0.592  1.0
  Ti  Ti3  1  0.192  0.192  0.192  1.0
  Ti  Ti4  1  0.794  0.794  0.794  1.0
  Pb  Pb5  1  0.282  0.282  0.282  1.0
  Pb  Pb6  1  0.884  0.884  0.884  1.0
  Pb  Pb7  1  0.490  0.490  0.490  1.0
  Pb  Pb8  1  0.088  0.088  0.088  1.0
  Pb  Pb9  1  0.685  0.685  0.685  1.0
  O  O10  1  0.919  0.387  0.387  1.0
  O  O11  1  0.504  0.999  0.999  1.0
  O  O12  1  0.101  0.606  0.606  1.0
  O  O13  1  0.718  0.195  0.195  1.0
  O  O14  1  0.317  0.792  0.792  1.0
  O  O15  1  0.387  0.387  0.919  1.0
  O  O16  1  0.999  0.999  0.504  1.0
  O  O17  1  0.606  0.606  0.101  1.0
  O  O18  1  0.195  0.195  0.718  1.0
  O  O19  1  0.792  0.792  0.317  1.0
  O  O20  1  0.387  0.919  0.387  1.0
  O  O21  1  0.999  0.504  0.999  1.0
  O  O22  1  0.606  0.101  0.606  1.0
  O  O23  1  0.195  0.718  0.195  1.0
  O  O24  1  0.792  0.317  0.792  1.0
[/CIF]
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