The material structure described by ScFeO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OSc2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Sc(2), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Sc(2), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom to form distorted corner-sharing OSc2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_ScFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.023
_cell_length_b   5.397
_cell_length_c   7.427
_cell_angle_alpha   90.107
_cell_angle_beta   89.653
_cell_angle_gamma   90.022
_symmetry_Int_Tables_number   1
_cell_volume   201.370
_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
  Sc  Sc0  1  0.029  0.923  0.750  1.0
  Sc  Sc1  1  0.471  0.422  0.749  1.0
  Sc  Sc2  1  0.529  0.578  0.251  1.0
  Sc  Sc3  1  0.971  0.077  0.250  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  1.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.141  0.444  0.241  1.0
  O  O9  1  0.193  0.188  0.568  1.0
  O  O10  1  0.180  0.199  0.930  1.0
  O  O11  1  0.319  0.699  0.569  1.0
  O  O12  1  0.306  0.688  0.931  1.0
  O  O13  1  0.360  0.944  0.259  1.0
  O  O14  1  0.640  0.056  0.741  1.0
  O  O15  1  0.694  0.312  0.069  1.0
  O  O16  1  0.681  0.301  0.431  1.0
  O  O17  1  0.820  0.801  0.070  1.0
  O  O18  1  0.807  0.812  0.432  1.0
  O  O19  1  0.859  0.556  0.759  1.0
[/CIF]
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The material structure described by ScFeO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OSc2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Sc(2), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Sc(2), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom to form distorted corner-sharing OSc2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_ScFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.023
_cell_length_b   5.397
_cell_length_c   7.427
_cell_angle_alpha   90.107
_cell_angle_beta   89.653
_cell_angle_gamma   90.022
_symmetry_Int_Tables_number   1
_cell_volume   201.370
_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
  Sc  Sc0  1  0.029  0.923  0.750  1.0
  Sc  Sc1  1  0.471  0.422  0.749  1.0
  Sc  Sc2  1  0.529  0.578  0.251  1.0
  Sc  Sc3  1  0.971  0.077  0.250  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  1.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.141  0.444  0.241  1.0
  O  O9  1  0.193  0.188  0.568  1.0
  O  O10  1  0.180  0.199  0.930  1.0
  O  O11  1  0.319  0.699  0.569  1.0
  O  O12  1  0.306  0.688  0.931  1.0
  O  O13  1  0.360  0.944  0.259  1.0
  O  O14  1  0.640  0.056  0.741  1.0
  O  O15  1  0.694  0.312  0.069  1.0
  O  O16  1  0.681  0.301  0.431  1.0
  O  O17  1  0.820  0.801  0.070  1.0
  O  O18  1  0.807  0.812  0.432  1.0
  O  O19  1  0.859  0.556  0.759  1.0
[/CIF]
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