The crystal structure described by Ti3NiBi2(PbO6)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(8) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-18°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. Ni(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(6), and one O(8) atom. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 3-coordinate geometry to one O(10), one O(4), one O(7), one O(8), and one O(9) atom. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(12), one O(3), one O(5), one O(7), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(3), one Ni(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ti(2), one Ti(3), one Pb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Ni(1), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(3), one Ni(1), one Pb(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ti(2), one Ti(3), one Pb(1), and one Pb(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ni(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Pb(1), and one Bi(1) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ni(1), one Bi(1), and one Bi(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Pb(1), and one Bi(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ti(2), one Ti(3), one Pb(1), and one Pb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ti(3), one Ni(1), one Pb(2), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3NiBi2(PbO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.675
_cell_length_b   5.705
_cell_length_c   9.817
_cell_angle_alpha   89.822
_cell_angle_beta   76.353
_cell_angle_gamma   60.190
_symmetry_Int_Tables_number   1
_cell_volume   265.532
_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
  Bi  Bi0  1  0.920  0.056  0.006  1.0
  Bi  Bi1  1  0.470  0.271  0.785  1.0
  Ni  Ni2  1  0.800  0.612  0.848  1.0
  O  O3  1  0.586  0.731  0.700  1.0
  O  O4  1  0.071  0.973  0.462  1.0
  O  O5  1  0.090  0.458  0.963  1.0
  O  O6  1  0.581  0.222  0.205  1.0
  O  O7  1  0.091  0.219  0.716  1.0
  O  O8  1  0.570  0.478  0.459  1.0
  O  O9  1  0.585  0.992  0.959  1.0
  O  O10  1  0.060  0.733  0.213  1.0
  O  O11  1  0.580  0.446  0.958  1.0
  O  O12  1  0.062  0.225  0.214  1.0
  O  O13  1  0.565  0.980  0.457  1.0
  O  O14  1  0.098  0.712  0.717  1.0
  Pb  Pb15  1  0.484  0.774  0.257  1.0
  Pb  Pb16  1  0.998  0.520  0.512  1.0
  Ti  Ti17  1  0.251  0.387  0.121  1.0
  Ti  Ti18  1  0.774  0.129  0.370  1.0
  Ti  Ti19  1  0.288  0.871  0.616  1.0
[/CIF]
.
The crystal structure described by Ti3NiBi2(PbO6)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(8) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-18°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. Ni(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(6), and one O(8) atom. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 3-coordinate geometry to one O(10), one O(4), one O(7), one O(8), and one O(9) atom. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(12), one O(3), one O(5), one O(7), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(3), one Ni(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ti(2), one Ti(3), one Pb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Ni(1), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(3), one Ni(1), one Pb(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ti(2), one Ti(3), one Pb(1), and one Pb(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ni(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Pb(1), and one Bi(1) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ni(1), one Bi(1), and one Bi(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Pb(1), and one Bi(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ti(2), one Ti(3), one Pb(1), and one Pb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ti(3), one Ni(1), one Pb(2), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3NiBi2(PbO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.675
_cell_length_b   5.705
_cell_length_c   9.817
_cell_angle_alpha   89.822
_cell_angle_beta   76.353
_cell_angle_gamma   60.190
_symmetry_Int_Tables_number   1
_cell_volume   265.532
_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
  Bi  Bi0  1  0.920  0.056  0.006  1.0
  Bi  Bi1  1  0.470  0.271  0.785  1.0
  Ni  Ni2  1  0.800  0.612  0.848  1.0
  O  O3  1  0.586  0.731  0.700  1.0
  O  O4  1  0.071  0.973  0.462  1.0
  O  O5  1  0.090  0.458  0.963  1.0
  O  O6  1  0.581  0.222  0.205  1.0
  O  O7  1  0.091  0.219  0.716  1.0
  O  O8  1  0.570  0.478  0.459  1.0
  O  O9  1  0.585  0.992  0.959  1.0
  O  O10  1  0.060  0.733  0.213  1.0
  O  O11  1  0.580  0.446  0.958  1.0
  O  O12  1  0.062  0.225  0.214  1.0
  O  O13  1  0.565  0.980  0.457  1.0
  O  O14  1  0.098  0.712  0.717  1.0
  Pb  Pb15  1  0.484  0.774  0.257  1.0
  Pb  Pb16  1  0.998  0.520  0.512  1.0
  Ti  Ti17  1  0.251  0.387  0.121  1.0
  Ti  Ti18  1  0.774  0.129  0.370  1.0
  Ti  Ti19  1  0.288  0.871  0.616  1.0
[/CIF]
.