The material described by BiFeO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Cmcm space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Bi(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BiO12 cuboctahedra that share corners with twelve equivalent Bi(1)O12 cuboctahedra, faces with six equivalent Bi(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Fe(1) and four equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Fe(1) and four equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_FeBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.944
_cell_length_b   3.944
_cell_length_c   3.946
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.969
_symmetry_Int_Tables_number   1
_cell_volume   61.395
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.000  0.500  0.500  1.0
  O  O3  1  0.500  0.500  1.000  1.0
  O  O4  1  0.500  1.000  0.500  1.0
[/CIF]
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The material described by BiFeO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Cmcm space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Bi(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BiO12 cuboctahedra that share corners with twelve equivalent Bi(1)O12 cuboctahedra, faces with six equivalent Bi(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Fe(1) and four equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Fe(1) and four equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_FeBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.944
_cell_length_b   3.944
_cell_length_c   3.946
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.969
_symmetry_Int_Tables_number   1
_cell_volume   61.395
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.000  0.500  0.500  1.0
  O  O3  1  0.500  0.500  1.000  1.0
  O  O4  1  0.500  1.000  0.500  1.0
[/CIF]
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