The structure described by NdFeO3 crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nd(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to four equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.513
_cell_length_b   6.253
_cell_length_c   13.062
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.973
_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
  Nd  Nd0  1  0.762  0.738  0.250  1.0
  Nd  Nd1  1  0.738  0.238  0.250  1.0
  Nd  Nd2  1  0.262  0.762  0.750  1.0
  Nd  Nd3  1  0.238  0.262  0.750  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Fe  Fe7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.328  0.190  0.574  1.0
  O  O9  1  0.172  0.690  0.574  1.0
  O  O10  1  0.828  0.310  0.074  1.0
  O  O11  1  0.259  0.502  0.250  1.0
  O  O12  1  0.759  0.998  0.750  1.0
  O  O13  1  0.672  0.810  0.426  1.0
  O  O14  1  0.241  0.002  0.250  1.0
  O  O15  1  0.828  0.310  0.426  1.0
  O  O16  1  0.672  0.810  0.074  1.0
  O  O17  1  0.172  0.690  0.926  1.0
  O  O18  1  0.741  0.498  0.750  1.0
  O  O19  1  0.328  0.190  0.926  1.0
[/CIF]
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The structure described by NdFeO3 crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nd(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to four equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.513
_cell_length_b   6.253
_cell_length_c   13.062
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.973
_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
  Nd  Nd0  1  0.762  0.738  0.250  1.0
  Nd  Nd1  1  0.738  0.238  0.250  1.0
  Nd  Nd2  1  0.262  0.762  0.750  1.0
  Nd  Nd3  1  0.238  0.262  0.750  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Fe  Fe7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.328  0.190  0.574  1.0
  O  O9  1  0.172  0.690  0.574  1.0
  O  O10  1  0.828  0.310  0.074  1.0
  O  O11  1  0.259  0.502  0.250  1.0
  O  O12  1  0.759  0.998  0.750  1.0
  O  O13  1  0.672  0.810  0.426  1.0
  O  O14  1  0.241  0.002  0.250  1.0
  O  O15  1  0.828  0.310  0.426  1.0
  O  O16  1  0.672  0.810  0.074  1.0
  O  O17  1  0.172  0.690  0.926  1.0
  O  O18  1  0.741  0.498  0.750  1.0
  O  O19  1  0.328  0.190  0.926  1.0
[/CIF]
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