The compound described by SmFeO3 crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing SmO6 pentagonal pyramids. Fe(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm(1) and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Sm(1) and two equivalent Fe(1) atoms to form corner-sharing OSm2Fe2 tetrahedra. is represented by the CIF file [CIF]
data_SmFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.900
_cell_length_b   6.195
_cell_length_c   6.619
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   323.959
_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
  Sm  Sm0  1  0.405  0.553  0.250  1.0
  Sm  Sm1  1  0.095  0.053  0.250  1.0
  Sm  Sm2  1  0.595  0.447  0.750  1.0
  Sm  Sm3  1  0.905  0.947  0.750  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.058  0.787  0.009  1.0
  O  O9  1  0.442  0.287  0.491  1.0
  O  O10  1  0.942  0.213  0.509  1.0
  O  O11  1  0.558  0.713  0.991  1.0
  O  O12  1  0.942  0.213  0.991  1.0
  O  O13  1  0.558  0.713  0.509  1.0
  O  O14  1  0.058  0.787  0.491  1.0
  O  O15  1  0.442  0.287  0.009  1.0
  O  O16  1  0.382  0.945  0.250  1.0
  O  O17  1  0.118  0.445  0.250  1.0
  O  O18  1  0.618  0.055  0.750  1.0
  O  O19  1  0.882  0.555  0.750  1.0
[/CIF]
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The compound described by SmFeO3 crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing SmO6 pentagonal pyramids. Fe(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm(1) and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Sm(1) and two equivalent Fe(1) atoms to form corner-sharing OSm2Fe2 tetrahedra. is represented by the CIF file [CIF]
data_SmFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.900
_cell_length_b   6.195
_cell_length_c   6.619
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   323.959
_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
  Sm  Sm0  1  0.405  0.553  0.250  1.0
  Sm  Sm1  1  0.095  0.053  0.250  1.0
  Sm  Sm2  1  0.595  0.447  0.750  1.0
  Sm  Sm3  1  0.905  0.947  0.750  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.058  0.787  0.009  1.0
  O  O9  1  0.442  0.287  0.491  1.0
  O  O10  1  0.942  0.213  0.509  1.0
  O  O11  1  0.558  0.713  0.991  1.0
  O  O12  1  0.942  0.213  0.991  1.0
  O  O13  1  0.558  0.713  0.509  1.0
  O  O14  1  0.058  0.787  0.491  1.0
  O  O15  1  0.442  0.287  0.009  1.0
  O  O16  1  0.382  0.945  0.250  1.0
  O  O17  1  0.118  0.445  0.250  1.0
  O  O18  1  0.618  0.055  0.750  1.0
  O  O19  1  0.882  0.555  0.750  1.0
[/CIF]
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