The material structure described by Ti4FeBi3O14 crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with six equivalent Bi(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and edges with four equivalent Bi(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 46-48°. Fe(1) is bonded in a distorted linear geometry to two equivalent O(1) and six equivalent O(3) atoms. Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form BiO8 hexagonal bipyramids that share edges with four equivalent Bi(1)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ti(2), one Fe(1), and one Bi(1) atom. In the second O site, O(1) is bonded to one Fe(1) and three equivalent Bi(1) atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Ti4FeBi3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.223
_cell_length_b   7.223
_cell_length_c   7.223
_cell_angle_alpha   60.557
_cell_angle_beta   60.557
_cell_angle_gamma   60.557
_symmetry_Int_Tables_number   1
_cell_volume   269.792
_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  0.500  1.000  0.500  1.0
  Bi  Bi1  1  0.000  0.500  0.500  1.0
  Bi  Bi2  1  0.000  1.000  1.000  1.0
  Fe  Fe3  1  1.000  0.000  0.500  1.0
  O  O4  1  0.108  0.108  0.608  1.0
  O  O5  1  0.892  0.892  0.392  1.0
  O  O6  1  0.422  0.422  0.327  1.0
  O  O7  1  0.827  0.422  0.922  1.0
  O  O8  1  0.422  0.827  0.922  1.0
  O  O9  1  0.578  0.578  0.673  1.0
  O  O10  1  0.173  0.578  0.078  1.0
  O  O11  1  0.578  0.173  0.078  1.0
  O  O12  1  0.825  0.825  0.923  1.0
  O  O13  1  0.423  0.825  0.325  1.0
  O  O14  1  0.825  0.423  0.325  1.0
  O  O15  1  0.175  0.175  0.077  1.0
  O  O16  1  0.577  0.175  0.675  1.0
  O  O17  1  0.175  0.577  0.675  1.0
  Ti  Ti18  1  0.500  0.500  1.000  1.0
  Ti  Ti19  1  0.000  0.500  0.000  1.0
  Ti  Ti20  1  0.500  1.000  0.000  1.0
  Ti  Ti21  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by Ti4FeBi3O14 crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with six equivalent Bi(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and edges with four equivalent Bi(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 46-48°. Fe(1) is bonded in a distorted linear geometry to two equivalent O(1) and six equivalent O(3) atoms. Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form BiO8 hexagonal bipyramids that share edges with four equivalent Bi(1)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ti(2), one Fe(1), and one Bi(1) atom. In the second O site, O(1) is bonded to one Fe(1) and three equivalent Bi(1) atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Ti4FeBi3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.223
_cell_length_b   7.223
_cell_length_c   7.223
_cell_angle_alpha   60.557
_cell_angle_beta   60.557
_cell_angle_gamma   60.557
_symmetry_Int_Tables_number   1
_cell_volume   269.792
_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  0.500  1.000  0.500  1.0
  Bi  Bi1  1  0.000  0.500  0.500  1.0
  Bi  Bi2  1  0.000  1.000  1.000  1.0
  Fe  Fe3  1  1.000  0.000  0.500  1.0
  O  O4  1  0.108  0.108  0.608  1.0
  O  O5  1  0.892  0.892  0.392  1.0
  O  O6  1  0.422  0.422  0.327  1.0
  O  O7  1  0.827  0.422  0.922  1.0
  O  O8  1  0.422  0.827  0.922  1.0
  O  O9  1  0.578  0.578  0.673  1.0
  O  O10  1  0.173  0.578  0.078  1.0
  O  O11  1  0.578  0.173  0.078  1.0
  O  O12  1  0.825  0.825  0.923  1.0
  O  O13  1  0.423  0.825  0.325  1.0
  O  O14  1  0.825  0.423  0.325  1.0
  O  O15  1  0.175  0.175  0.077  1.0
  O  O16  1  0.577  0.175  0.675  1.0
  O  O17  1  0.175  0.577  0.675  1.0
  Ti  Ti18  1  0.500  0.500  1.000  1.0
  Ti  Ti19  1  0.000  0.500  0.000  1.0
  Ti  Ti20  1  0.500  1.000  0.000  1.0
  Ti  Ti21  1  0.500  0.500  0.500  1.0
[/CIF]
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