The material described by Bi2Ti2O7 crystallizes in the cubic Fd-3m space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and edges with six equivalent Bi(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. Bi(1) is bonded to two equivalent O(2) and six equivalent O(1) atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent Bi(1)O8 hexagonal bipyramids and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded to four equivalent Bi(1) atoms to form corner-sharing OBi4 tetrahedra. is represented by the CIF card [CIF]
data_Ti2Bi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.363
_cell_length_b   7.363
_cell_length_c   7.363
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   282.280
_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  0.625  0.125  0.125  1.0
  Ti  Ti1  1  0.125  0.125  0.625  1.0
  Ti  Ti2  1  0.125  0.125  0.125  1.0
  Ti  Ti3  1  0.125  0.625  0.125  1.0
  Bi  Bi4  1  0.625  0.625  0.625  1.0
  Bi  Bi5  1  0.125  0.625  0.625  1.0
  Bi  Bi6  1  0.625  0.125  0.625  1.0
  Bi  Bi7  1  0.625  0.625  0.125  1.0
  O  O8  1  0.199  0.801  0.801  1.0
  O  O9  1  0.801  0.199  0.801  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.051  0.449  0.449  1.0
  O  O12  1  0.801  0.801  0.199  1.0
  O  O13  1  0.801  0.199  0.199  1.0
  O  O14  1  0.199  0.801  0.199  1.0
  O  O15  1  0.449  0.051  0.449  1.0
  O  O16  1  0.449  0.051  0.051  1.0
  O  O17  1  0.199  0.199  0.801  1.0
  O  O18  1  0.051  0.449  0.051  1.0
  O  O19  1  0.051  0.051  0.449  1.0
  O  O20  1  0.449  0.449  0.051  1.0
  O  O21  1  0.750  0.750  0.750  1.0
[/CIF]
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The material described by Bi2Ti2O7 crystallizes in the cubic Fd-3m space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and edges with six equivalent Bi(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. Bi(1) is bonded to two equivalent O(2) and six equivalent O(1) atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent Bi(1)O8 hexagonal bipyramids and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded to four equivalent Bi(1) atoms to form corner-sharing OBi4 tetrahedra. is represented by the CIF card [CIF]
data_Ti2Bi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.363
_cell_length_b   7.363
_cell_length_c   7.363
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   282.280
_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  0.625  0.125  0.125  1.0
  Ti  Ti1  1  0.125  0.125  0.625  1.0
  Ti  Ti2  1  0.125  0.125  0.125  1.0
  Ti  Ti3  1  0.125  0.625  0.125  1.0
  Bi  Bi4  1  0.625  0.625  0.625  1.0
  Bi  Bi5  1  0.125  0.625  0.625  1.0
  Bi  Bi6  1  0.625  0.125  0.625  1.0
  Bi  Bi7  1  0.625  0.625  0.125  1.0
  O  O8  1  0.199  0.801  0.801  1.0
  O  O9  1  0.801  0.199  0.801  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.051  0.449  0.449  1.0
  O  O12  1  0.801  0.801  0.199  1.0
  O  O13  1  0.801  0.199  0.199  1.0
  O  O14  1  0.199  0.801  0.199  1.0
  O  O15  1  0.449  0.051  0.449  1.0
  O  O16  1  0.449  0.051  0.051  1.0
  O  O17  1  0.199  0.199  0.801  1.0
  O  O18  1  0.051  0.449  0.051  1.0
  O  O19  1  0.051  0.051  0.449  1.0
  O  O20  1  0.449  0.449  0.051  1.0
  O  O21  1  0.750  0.750  0.750  1.0
[/CIF]
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