The crystal structure described by LaFeO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent La(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent La(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.428
_cell_length_b   5.423
_cell_length_c   5.435
_cell_angle_alpha   61.106
_cell_angle_beta   60.848
_cell_angle_gamma   60.804
_symmetry_Int_Tables_number   1
_cell_volume   115.451
_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
  La  La0  1  0.249  0.250  0.248  1.0
  La  La1  1  0.751  0.750  0.752  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.304  0.188  0.755  1.0
  O  O5  1  0.188  0.755  0.303  1.0
  O  O6  1  0.755  0.304  0.189  1.0
  O  O7  1  0.812  0.245  0.697  1.0
  O  O8  1  0.245  0.696  0.811  1.0
  O  O9  1  0.696  0.812  0.245  1.0
[/CIF]
.
The crystal structure described by LaFeO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent La(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent La(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.428
_cell_length_b   5.423
_cell_length_c   5.435
_cell_angle_alpha   61.106
_cell_angle_beta   60.848
_cell_angle_gamma   60.804
_symmetry_Int_Tables_number   1
_cell_volume   115.451
_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
  La  La0  1  0.249  0.250  0.248  1.0
  La  La1  1  0.751  0.750  0.752  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.304  0.188  0.755  1.0
  O  O5  1  0.188  0.755  0.303  1.0
  O  O6  1  0.755  0.304  0.189  1.0
  O  O7  1  0.812  0.245  0.697  1.0
  O  O8  1  0.245  0.696  0.811  1.0
  O  O9  1  0.696  0.812  0.245  1.0
[/CIF]
.