The compound described by Bi4Ti3O12 crystallizes in the orthorhombic Aea2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(6) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Ti(1) and two equivalent Bi(2) atoms to form distorted edge-sharing OTi2Bi2 tetrahedra. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Ti(1) and two equivalent Bi(1) atoms. In the third O site, O(4) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Bi(2) atoms. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Bi(2) atom. In the fifth O site, O(6) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixth O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.708
_cell_length_b   16.708
_cell_length_c   5.421
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   161.176
_symmetry_Int_Tables_number   1
_cell_volume   488.306
_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  0.826  0.081  0.498  1.0
  Ti  Ti1  1  0.081  0.826  0.502  1.0
  Ti  Ti2  1  0.326  0.581  0.002  1.0
  Ti  Ti3  1  0.581  0.326  0.998  1.0
  Ti  Ti4  1  0.959  0.959  0.500  1.0
  Ti  Ti5  1  0.459  0.459  0.000  1.0
  Bi  Bi6  1  0.815  0.238  0.978  1.0
  Bi  Bi7  1  0.238  0.815  0.022  1.0
  Bi  Bi8  1  0.315  0.738  0.522  1.0
  Bi  Bi9  1  0.738  0.315  0.478  1.0
  Bi  Bi10  1  0.936  0.068  0.998  1.0
  Bi  Bi11  1  0.068  0.936  0.002  1.0
  Bi  Bi12  1  0.436  0.568  0.502  1.0
  Bi  Bi13  1  0.568  0.436  0.498  1.0
  O  O14  1  0.518  0.765  0.298  1.0
  O  O15  1  0.765  0.518  0.702  1.0
  O  O16  1  0.018  0.265  0.202  1.0
  O  O17  1  0.265  0.018  0.798  1.0
  O  O18  1  0.600  0.819  0.776  1.0
  O  O19  1  0.819  0.600  0.224  1.0
  O  O20  1  0.100  0.319  0.724  1.0
  O  O21  1  0.319  0.100  0.276  1.0
  O  O22  1  0.768  0.128  0.560  1.0
  O  O23  1  0.128  0.768  0.440  1.0
  O  O24  1  0.268  0.628  0.940  1.0
  O  O25  1  0.628  0.268  0.060  1.0
  O  O26  1  0.853  0.970  0.427  1.0
  O  O27  1  0.970  0.853  0.573  1.0
  O  O28  1  0.188  0.168  0.246  1.0
  O  O29  1  0.168  0.188  0.754  1.0
  O  O30  1  0.688  0.668  0.254  1.0
  O  O31  1  0.668  0.688  0.746  1.0
  O  O32  1  0.004  0.503  0.241  1.0
  O  O33  1  0.503  0.004  0.759  1.0
  O  O34  1  0.504  0.003  0.259  1.0
  O  O35  1  0.003  0.504  0.741  1.0
  O  O36  1  0.470  0.353  0.927  1.0
  O  O37  1  0.353  0.470  0.073  1.0
[/CIF]
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The compound described by Bi4Ti3O12 crystallizes in the orthorhombic Aea2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(6) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Ti(1) and two equivalent Bi(2) atoms to form distorted edge-sharing OTi2Bi2 tetrahedra. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Ti(1) and two equivalent Bi(1) atoms. In the third O site, O(4) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Bi(2) atoms. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Bi(2) atom. In the fifth O site, O(6) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixth O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.708
_cell_length_b   16.708
_cell_length_c   5.421
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   161.176
_symmetry_Int_Tables_number   1
_cell_volume   488.306
_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  0.826  0.081  0.498  1.0
  Ti  Ti1  1  0.081  0.826  0.502  1.0
  Ti  Ti2  1  0.326  0.581  0.002  1.0
  Ti  Ti3  1  0.581  0.326  0.998  1.0
  Ti  Ti4  1  0.959  0.959  0.500  1.0
  Ti  Ti5  1  0.459  0.459  0.000  1.0
  Bi  Bi6  1  0.815  0.238  0.978  1.0
  Bi  Bi7  1  0.238  0.815  0.022  1.0
  Bi  Bi8  1  0.315  0.738  0.522  1.0
  Bi  Bi9  1  0.738  0.315  0.478  1.0
  Bi  Bi10  1  0.936  0.068  0.998  1.0
  Bi  Bi11  1  0.068  0.936  0.002  1.0
  Bi  Bi12  1  0.436  0.568  0.502  1.0
  Bi  Bi13  1  0.568  0.436  0.498  1.0
  O  O14  1  0.518  0.765  0.298  1.0
  O  O15  1  0.765  0.518  0.702  1.0
  O  O16  1  0.018  0.265  0.202  1.0
  O  O17  1  0.265  0.018  0.798  1.0
  O  O18  1  0.600  0.819  0.776  1.0
  O  O19  1  0.819  0.600  0.224  1.0
  O  O20  1  0.100  0.319  0.724  1.0
  O  O21  1  0.319  0.100  0.276  1.0
  O  O22  1  0.768  0.128  0.560  1.0
  O  O23  1  0.128  0.768  0.440  1.0
  O  O24  1  0.268  0.628  0.940  1.0
  O  O25  1  0.628  0.268  0.060  1.0
  O  O26  1  0.853  0.970  0.427  1.0
  O  O27  1  0.970  0.853  0.573  1.0
  O  O28  1  0.188  0.168  0.246  1.0
  O  O29  1  0.168  0.188  0.754  1.0
  O  O30  1  0.688  0.668  0.254  1.0
  O  O31  1  0.668  0.688  0.746  1.0
  O  O32  1  0.004  0.503  0.241  1.0
  O  O33  1  0.503  0.004  0.759  1.0
  O  O34  1  0.504  0.003  0.259  1.0
  O  O35  1  0.003  0.504  0.741  1.0
  O  O36  1  0.470  0.353  0.927  1.0
  O  O37  1  0.353  0.470  0.073  1.0
[/CIF]
.