The material described by SmFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sm(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OSm2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   5.649
_cell_length_c   7.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.004
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.874
_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  0.516  0.563  0.250  1.0
  Sm  Sm1  1  0.984  0.063  0.250  1.0
  Sm  Sm2  1  0.484  0.437  0.750  1.0
  Sm  Sm3  1  0.016  0.937  0.750  1.0
  Fe  Fe4  1  0.500  1.000  1.000  1.0
  Fe  Fe5  1  1.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  1.000  0.500  0.000  1.0
  O  O8  1  0.400  0.969  0.250  1.0
  O  O9  1  0.100  0.469  0.250  1.0
  O  O10  1  0.600  0.031  0.750  1.0
  O  O11  1  0.900  0.531  0.750  1.0
  O  O12  1  0.803  0.801  0.052  1.0
  O  O13  1  0.697  0.301  0.448  1.0
  O  O14  1  0.198  0.199  0.552  1.0
  O  O15  1  0.302  0.699  0.948  1.0
  O  O16  1  0.197  0.199  0.948  1.0
  O  O17  1  0.303  0.699  0.552  1.0
  O  O18  1  0.802  0.801  0.448  1.0
  O  O19  1  0.698  0.301  0.052  1.0
[/CIF]
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The material described by SmFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sm(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OSm2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   5.649
_cell_length_c   7.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.004
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.874
_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  0.516  0.563  0.250  1.0
  Sm  Sm1  1  0.984  0.063  0.250  1.0
  Sm  Sm2  1  0.484  0.437  0.750  1.0
  Sm  Sm3  1  0.016  0.937  0.750  1.0
  Fe  Fe4  1  0.500  1.000  1.000  1.0
  Fe  Fe5  1  1.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  1.000  0.500  0.000  1.0
  O  O8  1  0.400  0.969  0.250  1.0
  O  O9  1  0.100  0.469  0.250  1.0
  O  O10  1  0.600  0.031  0.750  1.0
  O  O11  1  0.900  0.531  0.750  1.0
  O  O12  1  0.803  0.801  0.052  1.0
  O  O13  1  0.697  0.301  0.448  1.0
  O  O14  1  0.198  0.199  0.552  1.0
  O  O15  1  0.302  0.699  0.948  1.0
  O  O16  1  0.197  0.199  0.948  1.0
  O  O17  1  0.303  0.699  0.552  1.0
  O  O18  1  0.802  0.801  0.448  1.0
  O  O19  1  0.698  0.301  0.052  1.0
[/CIF]
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