The structure described by BiFeO3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. is represented by the CIF card [CIF]
data_FeBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.499
_cell_length_c   5.499
_cell_angle_alpha   59.711
_cell_angle_beta   59.711
_cell_angle_gamma   59.711
_symmetry_Int_Tables_number   1
_cell_volume   116.807
_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
  Fe  Fe0  1  0.720  0.720  0.720  1.0
  Fe  Fe1  1  0.212  0.212  0.212  1.0
  Bi  Bi2  1  0.494  0.494  0.494  1.0
  Bi  Bi3  1  0.990  0.990  0.990  1.0
  O  O4  1  0.906  0.435  0.030  1.0
  O  O5  1  0.435  0.030  0.906  1.0
  O  O6  1  0.030  0.906  0.435  1.0
  O  O7  1  0.519  0.945  0.392  1.0
  O  O8  1  0.392  0.519  0.945  1.0
  O  O9  1  0.945  0.392  0.519  1.0
[/CIF]
.
The structure described by BiFeO3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. is represented by the CIF card [CIF]
data_FeBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.499
_cell_length_c   5.499
_cell_angle_alpha   59.711
_cell_angle_beta   59.711
_cell_angle_gamma   59.711
_symmetry_Int_Tables_number   1
_cell_volume   116.807
_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
  Fe  Fe0  1  0.720  0.720  0.720  1.0
  Fe  Fe1  1  0.212  0.212  0.212  1.0
  Bi  Bi2  1  0.494  0.494  0.494  1.0
  Bi  Bi3  1  0.990  0.990  0.990  1.0
  O  O4  1  0.906  0.435  0.030  1.0
  O  O5  1  0.435  0.030  0.906  1.0
  O  O6  1  0.030  0.906  0.435  1.0
  O  O7  1  0.519  0.945  0.392  1.0
  O  O8  1  0.392  0.519  0.945  1.0
  O  O9  1  0.945  0.392  0.519  1.0
[/CIF]
.