The material structure described by TiFe2PbBi2O9 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. In the second Ti site, Ti(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. In the third Fe site, Fe(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. In the fourth Fe site, Fe(4) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(6) atoms. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(5) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(5) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(2), one Pb(1), and one Bi(4) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(4), one Bi(1), and one Bi(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ti(2), one Fe(3), one Pb(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(4), one Pb(1), and one Bi(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Fe(2), one Pb(2), and one Bi(4) atom. is represented by the CIF card [CIF]
data_TiFe2Bi2PbO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.653
_cell_length_b   5.653
_cell_length_c   14.185
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   392.549
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.000  0.000  0.143  1.0
  Ti  Ti1  1  0.333  0.667  0.809  1.0
  Fe  Fe2  1  0.667  0.333  0.482  1.0
  Fe  Fe3  1  0.667  0.333  0.985  1.0
  Fe  Fe4  1  0.000  0.000  0.654  1.0
  Fe  Fe5  1  0.333  0.667  0.313  1.0
  Bi  Bi6  1  0.333  0.667  0.534  1.0
  Bi  Bi7  1  0.667  0.333  0.700  1.0
  Bi  Bi8  1  0.000  0.000  0.366  1.0
  Bi  Bi9  1  0.333  0.667  0.031  1.0
  Pb  Pb10  1  0.667  0.333  0.218  1.0
  Pb  Pb11  1  0.000  0.000  0.887  1.0
  O  O12  1  0.334  0.216  0.080  1.0
  O  O13  1  0.016  0.572  0.417  1.0
  O  O14  1  0.667  0.889  0.747  1.0
  O  O15  1  0.784  0.118  0.080  1.0
  O  O16  1  0.428  0.444  0.417  1.0
  O  O17  1  0.111  0.778  0.747  1.0
  O  O18  1  0.882  0.666  0.080  1.0
  O  O19  1  0.556  0.984  0.417  1.0
  O  O20  1  0.222  0.333  0.747  1.0
  O  O21  1  0.199  0.885  0.249  1.0
  O  O22  1  0.891  0.241  0.586  1.0
  O  O23  1  0.531  0.550  0.917  1.0
  O  O24  1  0.115  0.314  0.249  1.0
  O  O25  1  0.759  0.650  0.586  1.0
  O  O26  1  0.450  0.982  0.917  1.0
  O  O27  1  0.686  0.801  0.249  1.0
  O  O28  1  0.350  0.109  0.586  1.0
  O  O29  1  0.018  0.469  0.917  1.0
[/CIF]
.
The material structure described by TiFe2PbBi2O9 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. In the second Ti site, Ti(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. In the third Fe site, Fe(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. In the fourth Fe site, Fe(4) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(6) atoms. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(5) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(5) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(2), one Pb(1), and one Bi(4) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(4), one Bi(1), and one Bi(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ti(2), one Fe(3), one Pb(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(4), one Pb(1), and one Bi(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Fe(2), one Pb(2), and one Bi(4) atom. is represented by the CIF card [CIF]
data_TiFe2Bi2PbO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.653
_cell_length_b   5.653
_cell_length_c   14.185
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   392.549
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.000  0.000  0.143  1.0
  Ti  Ti1  1  0.333  0.667  0.809  1.0
  Fe  Fe2  1  0.667  0.333  0.482  1.0
  Fe  Fe3  1  0.667  0.333  0.985  1.0
  Fe  Fe4  1  0.000  0.000  0.654  1.0
  Fe  Fe5  1  0.333  0.667  0.313  1.0
  Bi  Bi6  1  0.333  0.667  0.534  1.0
  Bi  Bi7  1  0.667  0.333  0.700  1.0
  Bi  Bi8  1  0.000  0.000  0.366  1.0
  Bi  Bi9  1  0.333  0.667  0.031  1.0
  Pb  Pb10  1  0.667  0.333  0.218  1.0
  Pb  Pb11  1  0.000  0.000  0.887  1.0
  O  O12  1  0.334  0.216  0.080  1.0
  O  O13  1  0.016  0.572  0.417  1.0
  O  O14  1  0.667  0.889  0.747  1.0
  O  O15  1  0.784  0.118  0.080  1.0
  O  O16  1  0.428  0.444  0.417  1.0
  O  O17  1  0.111  0.778  0.747  1.0
  O  O18  1  0.882  0.666  0.080  1.0
  O  O19  1  0.556  0.984  0.417  1.0
  O  O20  1  0.222  0.333  0.747  1.0
  O  O21  1  0.199  0.885  0.249  1.0
  O  O22  1  0.891  0.241  0.586  1.0
  O  O23  1  0.531  0.550  0.917  1.0
  O  O24  1  0.115  0.314  0.249  1.0
  O  O25  1  0.759  0.650  0.586  1.0
  O  O26  1  0.450  0.982  0.917  1.0
  O  O27  1  0.686  0.801  0.249  1.0
  O  O28  1  0.350  0.109  0.586  1.0
  O  O29  1  0.018  0.469  0.917  1.0
[/CIF]
.