data_Zr3Ti2(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.2
_cell_length_b   9.2
_cell_length_c   7.3
_cell_angle_alpha   104.75
_cell_angle_beta   104.75
_cell_angle_gamma   37.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ti2(PbO3)5
_chemical_formula_sum   'Zr3 Ti2 Pb5 O15'
_cell_volume   358.51
_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  0.12  0.0  0.84  1.0
  Zr  Zr1  1  0.88  0.0  0.02  1.0
  Zr  Zr2  1  0.61  0.0  0.19  1.0
  Ti  Ti3  1  0.96  0.0  0.35  1.0
  Ti  Ti4  1  0.72  0.0  0.55  1.0
  Pb  Pb5  1  0.07  0.0  0.55  1.0
  Pb  Pb6  1  0.97  0.0  0.79  1.0
  Pb  Pb7  1  0.26  0.0  0.07  1.0
  Pb  Pb8  1  0.81  0.0  0.15  1.0
  Pb  Pb9  1  0.59  0.0  0.4  1.0
  O  O10  1  0.24  0.47  0.51  1.0
  O  O11  1  0.23  0.61  0.66  1.0
  O  O12  1  0.22  0.51  0.82  1.0
  O  O13  1  0.36  0.62  0.98  1.0
  O  O14  1  0.18  0.54  0.26  1.0
  O  O15  1  0.24  0.53  0.51  1.0
  O  O16  1  0.23  0.39  0.66  1.0
  O  O17  1  0.22  0.49  0.82  1.0
  O  O18  1  0.36  0.38  0.98  1.0
  O  O19  1  0.18  0.46  0.26  1.0
  O  O20  1  0.61  0.0  0.81  1.0
  O  O21  1  0.83  0.0  1.0  1.0
  O  O22  1  0.57  0.0  0.19  1.0
  O  O23  1  0.09  0.0  0.32  1.0
  O  O24  1  0.89  0.0  0.54  1.0

data_Zr3Ti2(PbO3)5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.84
_cell_length_b   7.3
_cell_length_c   9.2
_cell_angle_alpha   104.75
_cell_angle_beta   108.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ti2(PbO3)5
_chemical_formula_sum   'Zr3 Ti2 Pb5 O15'
_cell_volume   358.51
_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  0.0  0.02  0.88  1.0
  Zr  Zr1  1  0.0  0.19  0.61  1.0
  Zr  Zr2  1  0.0  0.84  0.12  1.0
  Ti  Ti3  1  0.0  0.35  0.96  1.0
  Ti  Ti4  1  0.0  0.55  0.72  1.0
  Pb  Pb5  1  0.0  0.07  0.26  1.0
  Pb  Pb6  1  0.0  0.15  0.81  1.0
  Pb  Pb7  1  0.0  0.4  0.59  1.0
  Pb  Pb8  1  0.0  0.55  0.07  1.0
  Pb  Pb9  1  0.0  0.79  0.97  1.0
  O  O10  1  0.0  0.19  0.57  1.0
  O  O11  1  0.0  0.32  0.09  1.0
  O  O12  1  0.0  0.54  0.89  1.0
  O  O13  1  0.0  0.81  0.61  1.0
  O  O14  1  0.0  1.0  0.83  1.0
  O  O15  1  0.38  0.98  0.75  1.0
  O  O16  1  0.39  0.66  0.62  1.0
  O  O17  1  0.46  0.26  0.64  1.0
  O  O18  1  0.47  0.51  0.71  1.0
  O  O19  1  0.49  0.82  0.7  1.0
  O  O20  1  0.51  0.82  0.73  1.0
  O  O21  1  0.53  0.51  0.77  1.0
  O  O22  1  0.54  0.26  0.72  1.0
  O  O23  1  0.61  0.66  0.84  1.0
  O  O24  1  0.62  0.98  0.98  1.0

Zr Zr Zr Ti Ti Pb Pb Pb Pb Pb O O O O O O O O O O O O O O O
Zr3Ti2Pb5O13O2 crystallizes in the triclinic P1 space group. The structure consists of one 7782-44-7 molecule inside a Zr3Ti2Pb5O13 framework. In the Zr3Ti2Pb5O13 framework, there are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Pb(1), one Pb(2), one Pb(3), and one O(4) atom. The Zr(1)-Pb(1) bond length is 2.03 Å. The Zr(1)-Pb(2) bond length is 1.33 Å. The Zr(1)-Pb(3) bond length is 1.87 Å. The Zr(1)-O(4) bond length is 2.58 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Pb(2), one Pb(4), one O(12), and one O(4) atom. The Zr(2)-Pb(2) bond length is 2.05 Å. The Zr(2)-Pb(4) bond length is 1.33 Å. The Zr(2)-O(12) bond length is 0.49 Å. The Zr(2)-O(4) bond length is 2.69 Å. In the third Zr site, Zr(3) is bonded in a single-bond geometry to one Pb(4), one Pb(5), one O(13), and one O(9) atom. The Zr(3)-Pb(4) bond length is 1.94 Å. The Zr(3)-Pb(5) bond length is 1.53 Å. The Zr(3)-O(13) bond length is 0.34 Å. The Zr(3)-O(9) bond length is 2.88 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to one Pb(1), one Pb(4), one O(14), and one O(15) atom. The Ti(1)-Pb(1) bond length is 1.50 Å. The Ti(1)-Pb(4) bond length is 1.78 Å. The Ti(1)-O(14) bond length is 1.29 Å. The Ti(1)-O(15) bond length is 1.65 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one Pb(5), one O(11), and one O(15) atom. The Ti(2)-Pb(5) bond length is 1.38 Å. The Ti(2)-O(11) bond length is 2.37 Å. The Ti(2)-O(15) bond length is 1.65 Å. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted rectangular see-saw-like geometry to one Zr(1), one Ti(1), one O(14), and one O(15) atom. The Pb(1)-O(14) bond length is 1.78 Å. The Pb(1)-O(15) bond length is 1.60 Å. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one O(15), one O(2), and one O(4) atom. The Pb(2)-O(15) bond length is 1.76 Å. The Pb(2)-O(2) bond length is 2.27 Å. The Pb(2)-O(4) bond length is 2.67 Å. In the third Pb site, Pb(3) is bonded in a 4-coordinate geometry to one Zr(1), one O(13), one O(14), and one O(4) atom. The Pb(3)-O(13) bond length is 2.79 Å. The Pb(3)-O(14) bond length is 2.59 Å. The Pb(3)-O(4) bond length is 2.75 Å. In the fourth Pb site, Pb(4) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), one Ti(1), one O(12), and one O(9) atom. The Pb(4)-O(12) bond length is 1.22 Å. The Pb(4)-O(9) bond length is 2.72 Å. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one Zr(3), one Ti(2), and one O(13) atom. The Pb(5)-O(13) bond length is 1.47 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one O(6) and one O(7) atom. The O(1)-O(6) bond length is 0.59 Å. The O(1)-O(7) bond length is 1.55 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Pb(2), one O(3), and one O(6) atom. The O(2)-O(3) bond length is 1.69 Å. The O(2)-O(6) bond length is 1.16 Å. In the third O site, O(3) is bonded in a single-bond geometry to one O(2), one O(8), and one O(9) atom. The O(3)-O(8) bond length is 0.25 Å. The O(3)-O(9) bond length is 1.38 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Pb(2), and one Pb(3) atom. In the fifth O site, O(6) is bonded in a distorted single-bond geometry to one O(1) and one O(2) atom. In the sixth O site, O(7) is bonded in a distorted water-like geometry to one O(1) and one O(8) atom. The O(7)-O(8) bond length is 1.26 Å. In the seventh O site, O(8) is bonded in a single-bond geometry to one O(3), one O(7), and one O(9) atom. The O(8)-O(9) bond length is 1.32 Å. In the eighth O site, O(9) is bonded in a 4-coordinate geometry to one Zr(3), one Pb(4), one O(3), and one O(8) atom. In the ninth O site, O(11) is bonded in a distorted single-bond geometry to one Ti(2) atom. In the tenth O site, O(12) is bonded in a single-bond geometry to one Zr(2) and one Pb(4) atom. In the eleventh O site, O(13) is bonded in a single-bond geometry to one Zr(3), one Pb(3), and one Pb(5) atom. In the twelfth O site, O(14) is bonded in a single-bond geometry to one Ti(1), one Pb(1), and one Pb(3) atom. In the thirteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Pb(1), and one Pb(2) atom.