The crystal structure described by BiFeO3 is Esseneite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 16-37°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(7), and four equivalent O(3) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to one O(1), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), one Bi(2), and one Bi(3) atom. In the second O site, O(5) is bonded to two equivalent Fe(2) and two equivalent Bi(2) atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 trigonal pyramids. In the third O site, O(6) is bonded to two equivalent Fe(2) and two equivalent Bi(3) atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra. In the fourth O site, O(7) is bonded to two equivalent Fe(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OFe2Bi2 trigonal pyramids. In the fifth O site, O(1) is bonded to two equivalent Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of corner and edge-sharing OFe2Bi2 tetrahedra. In the sixth O site, O(2) is bonded in a distorted linear geometry to two equivalent Fe(2) and two equivalent Bi(2) atoms. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_FeBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.612
_cell_length_b   7.945
_cell_length_c   9.814
_cell_angle_alpha   113.876
_cell_angle_beta   106.912
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.314
_cell_formula_units_Z   6
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  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.675  0.170  0.833  1.0
  Fe  Fe3  1  0.675  0.663  0.833  1.0
  Fe  Fe4  1  0.325  0.830  0.167  1.0
  Fe  Fe5  1  0.325  0.337  0.167  1.0
  Bi  Bi6  1  0.468  0.249  0.498  1.0
  Bi  Bi7  1  0.532  0.751  0.502  1.0
  Bi  Bi8  1  0.215  0.417  0.835  1.0
  Bi  Bi9  1  0.785  0.583  0.165  1.0
  Bi  Bi10  1  0.205  0.915  0.830  1.0
  Bi  Bi11  1  0.795  0.085  0.170  1.0
  O  O12  1  0.580  0.384  0.769  1.0
  O  O13  1  0.420  0.616  0.231  1.0
  O  O14  1  0.000  0.287  0.000  1.0
  O  O15  1  0.000  0.713  0.000  1.0
  O  O16  1  0.764  0.049  0.636  1.0
  O  O17  1  0.764  0.587  0.636  1.0
  O  O18  1  0.236  0.951  0.364  1.0
  O  O19  1  0.236  0.413  0.364  1.0
  O  O20  1  0.707  0.942  0.303  1.0
  O  O21  1  0.707  0.361  0.303  1.0
  O  O22  1  0.293  0.058  0.697  1.0
  O  O23  1  0.293  0.639  0.697  1.0
  O  O24  1  0.500  0.320  0.000  1.0
  O  O25  1  0.500  0.680  0.000  1.0
  O  O26  1  0.632  0.943  0.886  1.0
  O  O27  1  0.368  0.057  0.114  1.0
  O  O28  1  0.082  0.269  0.538  1.0
  O  O29  1  0.918  0.731  0.462  1.0
[/CIF]
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The crystal structure described by BiFeO3 is Esseneite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 16-37°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(7), and four equivalent O(3) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to one O(1), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), one Bi(2), and one Bi(3) atom. In the second O site, O(5) is bonded to two equivalent Fe(2) and two equivalent Bi(2) atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 trigonal pyramids. In the third O site, O(6) is bonded to two equivalent Fe(2) and two equivalent Bi(3) atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra. In the fourth O site, O(7) is bonded to two equivalent Fe(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OFe2Bi2 trigonal pyramids. In the fifth O site, O(1) is bonded to two equivalent Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of corner and edge-sharing OFe2Bi2 tetrahedra. In the sixth O site, O(2) is bonded in a distorted linear geometry to two equivalent Fe(2) and two equivalent Bi(2) atoms. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_FeBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.612
_cell_length_b   7.945
_cell_length_c   9.814
_cell_angle_alpha   113.876
_cell_angle_beta   106.912
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.314
_cell_formula_units_Z   6
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  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.675  0.170  0.833  1.0
  Fe  Fe3  1  0.675  0.663  0.833  1.0
  Fe  Fe4  1  0.325  0.830  0.167  1.0
  Fe  Fe5  1  0.325  0.337  0.167  1.0
  Bi  Bi6  1  0.468  0.249  0.498  1.0
  Bi  Bi7  1  0.532  0.751  0.502  1.0
  Bi  Bi8  1  0.215  0.417  0.835  1.0
  Bi  Bi9  1  0.785  0.583  0.165  1.0
  Bi  Bi10  1  0.205  0.915  0.830  1.0
  Bi  Bi11  1  0.795  0.085  0.170  1.0
  O  O12  1  0.580  0.384  0.769  1.0
  O  O13  1  0.420  0.616  0.231  1.0
  O  O14  1  0.000  0.287  0.000  1.0
  O  O15  1  0.000  0.713  0.000  1.0
  O  O16  1  0.764  0.049  0.636  1.0
  O  O17  1  0.764  0.587  0.636  1.0
  O  O18  1  0.236  0.951  0.364  1.0
  O  O19  1  0.236  0.413  0.364  1.0
  O  O20  1  0.707  0.942  0.303  1.0
  O  O21  1  0.707  0.361  0.303  1.0
  O  O22  1  0.293  0.058  0.697  1.0
  O  O23  1  0.293  0.639  0.697  1.0
  O  O24  1  0.500  0.320  0.000  1.0
  O  O25  1  0.500  0.680  0.000  1.0
  O  O26  1  0.632  0.943  0.886  1.0
  O  O27  1  0.368  0.057  0.114  1.0
  O  O28  1  0.082  0.269  0.538  1.0
  O  O29  1  0.918  0.731  0.462  1.0
[/CIF]
.