The crystal structure described by Zr2Ti(PbO3)3 crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(4), one O(6), and four equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Zr site, Zr(2) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. Ti(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), and four equivalent O(2) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(2) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ti(1) and one Pb(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Pb(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Zr(2), one Ti(1), and one Pb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(3) atom. is represented by the CIF card [CIF]
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.215
_cell_length_b   4.215
_cell_length_c   12.388
_cell_angle_alpha   89.289
_cell_angle_beta   89.289
_cell_angle_gamma   88.947
_symmetry_Int_Tables_number   1
_cell_volume   219.988
_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  0.973  0.973  0.995  1.0
  Zr  Zr1  1  0.974  0.974  0.652  1.0
  Ti  Ti2  1  0.949  0.949  0.325  1.0
  Pb  Pb3  1  0.422  0.422  0.808  1.0
  Pb  Pb4  1  0.423  0.423  0.466  1.0
  Pb  Pb5  1  0.419  0.419  0.152  1.0
  O  O6  1  0.489  0.013  0.668  1.0
  O  O7  1  0.514  0.009  0.333  1.0
  O  O8  1  0.488  0.013  0.009  1.0
  O  O9  1  0.011  0.011  0.830  1.0
  O  O10  1  0.018  0.018  0.486  1.0
  O  O11  1  0.015  0.015  0.175  1.0
  O  O12  1  0.013  0.489  0.668  1.0
  O  O13  1  0.009  0.514  0.333  1.0
  O  O14  1  0.013  0.488  0.009  1.0
[/CIF]
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The crystal structure described by Zr2Ti(PbO3)3 crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(4), one O(6), and four equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Zr site, Zr(2) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. Ti(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), and four equivalent O(2) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(2) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ti(1) and one Pb(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Pb(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Zr(2), one Ti(1), and one Pb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(3) atom. is represented by the CIF card [CIF]
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.215
_cell_length_b   4.215
_cell_length_c   12.388
_cell_angle_alpha   89.289
_cell_angle_beta   89.289
_cell_angle_gamma   88.947
_symmetry_Int_Tables_number   1
_cell_volume   219.988
_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  0.973  0.973  0.995  1.0
  Zr  Zr1  1  0.974  0.974  0.652  1.0
  Ti  Ti2  1  0.949  0.949  0.325  1.0
  Pb  Pb3  1  0.422  0.422  0.808  1.0
  Pb  Pb4  1  0.423  0.423  0.466  1.0
  Pb  Pb5  1  0.419  0.419  0.152  1.0
  O  O6  1  0.489  0.013  0.668  1.0
  O  O7  1  0.514  0.009  0.333  1.0
  O  O8  1  0.488  0.013  0.009  1.0
  O  O9  1  0.011  0.011  0.830  1.0
  O  O10  1  0.018  0.018  0.486  1.0
  O  O11  1  0.015  0.015  0.175  1.0
  O  O12  1  0.013  0.489  0.668  1.0
  O  O13  1  0.009  0.514  0.333  1.0
  O  O14  1  0.013  0.488  0.009  1.0
[/CIF]
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