The material described by LaFeO3 crystallizes in the monoclinic P2_1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six O(1,1,1,1) atoms. In the second La site, La(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six O(1,1,1,1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted see-saw-like geometry to two O(1,1) and two O(2,2) atoms. In the second Fe site, Fe(1) is bonded in a distorted see-saw-like geometry to two O(1,1) and two O(2,2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to three La(1,1) and one Fe(1) atom to form a mixture of edge and corner-sharing OLa3Fe tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1) and two Fe(1,1) atoms. In the third O site, O(1) is bonded to three La(1,1) and one Fe(1) atom to form a mixture of edge and corner-sharing OLa3Fe tetrahedra. In the fourth O site, O(1) is bonded to three La(1,1) and one Fe(1) atom to form a mixture of edge and corner-sharing OLa3Fe tetrahedra. In the fifth O site, O(1) is bonded to three La(1,1) and one Fe(1) atom to form a mixture of edge and corner-sharing OLa3Fe tetrahedra. In the sixth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1) and two Fe(1,1) atoms. is represented by the CIF card [CIF]
data_LaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.046
_cell_length_b   6.760
_cell_length_c   11.065
_cell_angle_alpha   89.993
_cell_angle_beta   89.999
_cell_angle_gamma   90.028
_symmetry_Int_Tables_number   1
_cell_volume   302.649
_cell_formula_units_Z   4
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  0.500  0.000  1.000  1.0
  La  La1  1  1.000  0.500  1.000  1.0
  La  La2  1  0.000  0.500  0.500  1.0
  La  La3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.426  0.311  0.250  1.0
  Fe  Fe5  1  0.574  0.689  0.750  1.0
  Fe  Fe6  1  0.075  0.811  0.250  1.0
  Fe  Fe7  1  0.924  0.189  0.750  1.0
  O  O8  1  0.024  0.166  0.584  1.0
  O  O9  1  0.417  0.016  0.250  1.0
  O  O10  1  0.977  0.834  0.084  1.0
  O  O11  1  0.524  0.334  0.084  1.0
  O  O12  1  0.524  0.334  0.416  1.0
  O  O13  1  0.976  0.834  0.416  1.0
  O  O14  1  0.476  0.666  0.916  1.0
  O  O15  1  0.583  0.984  0.750  1.0
  O  O16  1  0.917  0.485  0.750  1.0
  O  O17  1  0.083  0.516  0.250  1.0
  O  O18  1  0.477  0.665  0.584  1.0
  O  O19  1  0.024  0.166  0.916  1.0
[/CIF]
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The material described by LaFeO3 crystallizes in the monoclinic P2_1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six O(1,1,1,1) atoms. In the second La site, La(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six O(1,1,1,1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted see-saw-like geometry to two O(1,1) and two O(2,2) atoms. In the second Fe site, Fe(1) is bonded in a distorted see-saw-like geometry to two O(1,1) and two O(2,2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to three La(1,1) and one Fe(1) atom to form a mixture of edge and corner-sharing OLa3Fe tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1) and two Fe(1,1) atoms. In the third O site, O(1) is bonded to three La(1,1) and one Fe(1) atom to form a mixture of edge and corner-sharing OLa3Fe tetrahedra. In the fourth O site, O(1) is bonded to three La(1,1) and one Fe(1) atom to form a mixture of edge and corner-sharing OLa3Fe tetrahedra. In the fifth O site, O(1) is bonded to three La(1,1) and one Fe(1) atom to form a mixture of edge and corner-sharing OLa3Fe tetrahedra. In the sixth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1) and two Fe(1,1) atoms. is represented by the CIF card [CIF]
data_LaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.046
_cell_length_b   6.760
_cell_length_c   11.065
_cell_angle_alpha   89.993
_cell_angle_beta   89.999
_cell_angle_gamma   90.028
_symmetry_Int_Tables_number   1
_cell_volume   302.649
_cell_formula_units_Z   4
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  0.500  0.000  1.000  1.0
  La  La1  1  1.000  0.500  1.000  1.0
  La  La2  1  0.000  0.500  0.500  1.0
  La  La3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.426  0.311  0.250  1.0
  Fe  Fe5  1  0.574  0.689  0.750  1.0
  Fe  Fe6  1  0.075  0.811  0.250  1.0
  Fe  Fe7  1  0.924  0.189  0.750  1.0
  O  O8  1  0.024  0.166  0.584  1.0
  O  O9  1  0.417  0.016  0.250  1.0
  O  O10  1  0.977  0.834  0.084  1.0
  O  O11  1  0.524  0.334  0.084  1.0
  O  O12  1  0.524  0.334  0.416  1.0
  O  O13  1  0.976  0.834  0.416  1.0
  O  O14  1  0.476  0.666  0.916  1.0
  O  O15  1  0.583  0.984  0.750  1.0
  O  O16  1  0.917  0.485  0.750  1.0
  O  O17  1  0.083  0.516  0.250  1.0
  O  O18  1  0.477  0.665  0.584  1.0
  O  O19  1  0.024  0.166  0.916  1.0
[/CIF]
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