The material structure described by Zr3Ti(PbO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the second Zr site, Zr(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the third Zr site, Zr(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(8) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. Ti(1) is bonded to one O(1), one O(11), one O(4), one O(6), one O(7), and one O(9) atom 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 range from 15-16°. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(8), and one O(9) atom. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(3), one Pb(1), and one Pb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(2), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(3), one Pb(1), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), one Pb(2), and one Pb(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(1), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(3), one Pb(2), and one Pb(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(4) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(3) atom. is represented by the CIF file [CIF]
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.933
_cell_length_c   10.174
_cell_angle_alpha   106.617
_cell_angle_beta   90.020
_cell_angle_gamma   119.639
_symmetry_Int_Tables_number   1
_cell_volume   290.700
_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  0.351  0.701  0.114  1.0
  Zr  Zr1  1  0.855  0.708  0.622  1.0
  Zr  Zr2  1  0.104  0.207  0.368  1.0
  Ti  Ti3  1  0.600  0.200  0.867  1.0
  Pb  Pb4  1  0.198  0.396  0.740  1.0
  Pb  Pb5  1  0.695  0.389  0.223  1.0
  Pb  Pb6  1  0.448  0.894  0.485  1.0
  Pb  Pb7  1  0.940  0.882  0.979  1.0
  O  O8  1  0.768  0.015  0.769  1.0
  O  O9  1  0.280  0.004  0.259  1.0
  O  O10  1  0.477  0.508  0.516  1.0
  O  O11  1  0.968  0.496  0.007  1.0
  O  O12  1  0.973  0.008  0.513  1.0
  O  O13  1  0.479  0.012  0.998  1.0
  O  O14  1  0.499  0.496  0.978  1.0
  O  O15  1  0.999  0.509  0.484  1.0
  O  O16  1  0.272  0.014  0.742  1.0
  O  O17  1  0.756  0.005  0.228  1.0
  O  O18  1  0.777  0.497  0.760  1.0
  O  O19  1  0.285  0.506  0.257  1.0
[/CIF]
.
The material structure described by Zr3Ti(PbO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the second Zr site, Zr(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the third Zr site, Zr(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(8) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. Ti(1) is bonded to one O(1), one O(11), one O(4), one O(6), one O(7), and one O(9) atom 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 range from 15-16°. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(8), and one O(9) atom. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(3), one Pb(1), and one Pb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(2), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(3), one Pb(1), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), one Pb(2), and one Pb(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one Pb(1), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(3), one Pb(2), and one Pb(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Zr(2), one Ti(1), one Pb(1), and one Pb(4) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(2), and one Pb(3) atom. is represented by the CIF file [CIF]
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.933
_cell_length_c   10.174
_cell_angle_alpha   106.617
_cell_angle_beta   90.020
_cell_angle_gamma   119.639
_symmetry_Int_Tables_number   1
_cell_volume   290.700
_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  0.351  0.701  0.114  1.0
  Zr  Zr1  1  0.855  0.708  0.622  1.0
  Zr  Zr2  1  0.104  0.207  0.368  1.0
  Ti  Ti3  1  0.600  0.200  0.867  1.0
  Pb  Pb4  1  0.198  0.396  0.740  1.0
  Pb  Pb5  1  0.695  0.389  0.223  1.0
  Pb  Pb6  1  0.448  0.894  0.485  1.0
  Pb  Pb7  1  0.940  0.882  0.979  1.0
  O  O8  1  0.768  0.015  0.769  1.0
  O  O9  1  0.280  0.004  0.259  1.0
  O  O10  1  0.477  0.508  0.516  1.0
  O  O11  1  0.968  0.496  0.007  1.0
  O  O12  1  0.973  0.008  0.513  1.0
  O  O13  1  0.479  0.012  0.998  1.0
  O  O14  1  0.499  0.496  0.978  1.0
  O  O15  1  0.999  0.509  0.484  1.0
  O  O16  1  0.272  0.014  0.742  1.0
  O  O17  1  0.756  0.005  0.228  1.0
  O  O18  1  0.777  0.497  0.760  1.0
  O  O19  1  0.285  0.506  0.257  1.0
[/CIF]
.