The compound described by NdFeO3 crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 5-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Fe(1) is bonded in a 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 3-coordinate geometry to one Nd(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate 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   4.523
_cell_length_b   5.126
_cell_length_c   12.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.652
_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  0.534  0.608  0.250  1.0
  Nd  Nd1  1  0.966  0.108  0.250  1.0
  Nd  Nd2  1  0.034  0.892  0.750  1.0
  Nd  Nd3  1  0.466  0.392  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  0.266  0.239  0.561  1.0
  O  O9  1  0.234  0.739  0.561  1.0
  O  O10  1  0.766  0.261  0.061  1.0
  O  O11  1  0.049  0.533  0.250  1.0
  O  O12  1  0.549  0.967  0.750  1.0
  O  O13  1  0.734  0.761  0.439  1.0
  O  O14  1  0.451  0.033  0.250  1.0
  O  O15  1  0.766  0.261  0.439  1.0
  O  O16  1  0.734  0.761  0.061  1.0
  O  O17  1  0.234  0.739  0.939  1.0
  O  O18  1  0.951  0.467  0.750  1.0
  O  O19  1  0.266  0.239  0.939  1.0
[/CIF]
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The compound described by NdFeO3 crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 5-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Fe(1) is bonded in a 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 3-coordinate geometry to one Nd(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate 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   4.523
_cell_length_b   5.126
_cell_length_c   12.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.652
_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  0.534  0.608  0.250  1.0
  Nd  Nd1  1  0.966  0.108  0.250  1.0
  Nd  Nd2  1  0.034  0.892  0.750  1.0
  Nd  Nd3  1  0.466  0.392  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  0.266  0.239  0.561  1.0
  O  O9  1  0.234  0.739  0.561  1.0
  O  O10  1  0.766  0.261  0.061  1.0
  O  O11  1  0.049  0.533  0.250  1.0
  O  O12  1  0.549  0.967  0.750  1.0
  O  O13  1  0.734  0.761  0.439  1.0
  O  O14  1  0.451  0.033  0.250  1.0
  O  O15  1  0.766  0.261  0.439  1.0
  O  O16  1  0.734  0.761  0.061  1.0
  O  O17  1  0.234  0.739  0.939  1.0
  O  O18  1  0.951  0.467  0.750  1.0
  O  O19  1  0.266  0.239  0.939  1.0
[/CIF]
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