The material described by Zr3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) 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 two equivalent O(10), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the third Zr site, Zr(3) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(8), and two equivalent O(9) atoms. There are five 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(10) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(6) atoms. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(7), and two equivalent O(8) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(8) atoms. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(9) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Pb(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and one Pb(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ti(2) and one Pb(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Zr(2) and one Pb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Zr(3) and one Pb(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(3), and one Pb(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Pb(3), and one Pb(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Zr(2), one Ti(2), and one Pb(5) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Zr(2), one Zr(3), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Ti2(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.914
_cell_length_b   14.914
_cell_length_c   4.266
_cell_angle_alpha   88.722
_cell_angle_beta   88.722
_cell_angle_gamma   22.431
_symmetry_Int_Tables_number   1
_cell_volume   362.004
_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  0.109  0.109  0.537  1.0
  Zr  Zr1  1  0.902  0.902  0.540  1.0
  Zr  Zr2  1  0.506  0.506  0.538  1.0
  Ti  Ti3  1  0.706  0.706  0.518  1.0
  Ti  Ti4  1  0.303  0.303  0.521  1.0
  Pb  Pb5  1  0.996  0.996  0.986  1.0
  Pb  Pb6  1  0.600  0.600  0.985  1.0
  Pb  Pb7  1  0.204  0.204  0.973  1.0
  Pb  Pb8  1  0.796  0.796  0.976  1.0
  Pb  Pb9  1  0.393  0.393  0.986  1.0
  O  O10  1  0.117  0.117  0.060  1.0
  O  O11  1  0.713  0.713  0.097  1.0
  O  O12  1  0.308  0.308  0.102  1.0
  O  O13  1  0.910  0.910  0.065  1.0
  O  O14  1  0.514  0.514  0.061  1.0
  O  O15  1  0.804  0.321  0.589  1.0
  O  O16  1  0.420  0.910  0.589  1.0
  O  O17  1  0.009  0.512  0.599  1.0
  O  O18  1  0.588  0.124  0.599  1.0
  O  O19  1  0.197  0.720  0.592  1.0
  O  O20  1  0.321  0.804  0.589  1.0
  O  O21  1  0.910  0.420  0.589  1.0
  O  O22  1  0.512  0.009  0.599  1.0
  O  O23  1  0.124  0.588  0.599  1.0
  O  O24  1  0.720  0.197  0.592  1.0
[/CIF]
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The material described by Zr3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) 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 two equivalent O(10), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the third Zr site, Zr(3) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(8), and two equivalent O(9) atoms. There are five 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(10) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(6) atoms. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(7), and two equivalent O(8) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(8) atoms. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(9) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Pb(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and one Pb(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ti(2) and one Pb(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Zr(2) and one Pb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Zr(3) and one Pb(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(3), and one Pb(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Pb(3), and one Pb(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Zr(2), one Ti(2), and one Pb(5) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Zr(2), one Zr(3), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Ti2(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.914
_cell_length_b   14.914
_cell_length_c   4.266
_cell_angle_alpha   88.722
_cell_angle_beta   88.722
_cell_angle_gamma   22.431
_symmetry_Int_Tables_number   1
_cell_volume   362.004
_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  0.109  0.109  0.537  1.0
  Zr  Zr1  1  0.902  0.902  0.540  1.0
  Zr  Zr2  1  0.506  0.506  0.538  1.0
  Ti  Ti3  1  0.706  0.706  0.518  1.0
  Ti  Ti4  1  0.303  0.303  0.521  1.0
  Pb  Pb5  1  0.996  0.996  0.986  1.0
  Pb  Pb6  1  0.600  0.600  0.985  1.0
  Pb  Pb7  1  0.204  0.204  0.973  1.0
  Pb  Pb8  1  0.796  0.796  0.976  1.0
  Pb  Pb9  1  0.393  0.393  0.986  1.0
  O  O10  1  0.117  0.117  0.060  1.0
  O  O11  1  0.713  0.713  0.097  1.0
  O  O12  1  0.308  0.308  0.102  1.0
  O  O13  1  0.910  0.910  0.065  1.0
  O  O14  1  0.514  0.514  0.061  1.0
  O  O15  1  0.804  0.321  0.589  1.0
  O  O16  1  0.420  0.910  0.589  1.0
  O  O17  1  0.009  0.512  0.599  1.0
  O  O18  1  0.588  0.124  0.599  1.0
  O  O19  1  0.197  0.720  0.592  1.0
  O  O20  1  0.321  0.804  0.589  1.0
  O  O21  1  0.910  0.420  0.589  1.0
  O  O22  1  0.512  0.009  0.599  1.0
  O  O23  1  0.124  0.588  0.599  1.0
  O  O24  1  0.720  0.197  0.592  1.0
[/CIF]
.