The material structure described by ScFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(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 range from 44-46°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Fe(1) atoms to form corner-sharing OSc2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.102
_cell_length_b   5.421
_cell_length_c   7.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.223
_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  0.525  0.430  0.250  1.0
  Sc  Sc1  1  0.975  0.930  0.250  1.0
  Sc  Sc2  1  0.025  0.070  0.750  1.0
  Sc  Sc3  1  0.475  0.570  0.750  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.646  0.936  0.750  1.0
  O  O9  1  0.685  0.688  0.075  1.0
  O  O10  1  0.685  0.688  0.425  1.0
  O  O11  1  0.815  0.188  0.075  1.0
  O  O12  1  0.815  0.188  0.425  1.0
  O  O13  1  0.854  0.436  0.750  1.0
  O  O14  1  0.146  0.564  0.250  1.0
  O  O15  1  0.185  0.812  0.575  1.0
  O  O16  1  0.185  0.812  0.925  1.0
  O  O17  1  0.315  0.312  0.575  1.0
  O  O18  1  0.315  0.312  0.925  1.0
  O  O19  1  0.354  0.064  0.250  1.0
[/CIF]
.
The material structure described by ScFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(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 range from 44-46°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Fe(1) atoms to form corner-sharing OSc2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.102
_cell_length_b   5.421
_cell_length_c   7.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.223
_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  0.525  0.430  0.250  1.0
  Sc  Sc1  1  0.975  0.930  0.250  1.0
  Sc  Sc2  1  0.025  0.070  0.750  1.0
  Sc  Sc3  1  0.475  0.570  0.750  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.646  0.936  0.750  1.0
  O  O9  1  0.685  0.688  0.075  1.0
  O  O10  1  0.685  0.688  0.425  1.0
  O  O11  1  0.815  0.188  0.075  1.0
  O  O12  1  0.815  0.188  0.425  1.0
  O  O13  1  0.854  0.436  0.750  1.0
  O  O14  1  0.146  0.564  0.250  1.0
  O  O15  1  0.185  0.812  0.575  1.0
  O  O16  1  0.185  0.812  0.925  1.0
  O  O17  1  0.315  0.312  0.575  1.0
  O  O18  1  0.315  0.312  0.925  1.0
  O  O19  1  0.354  0.064  0.250  1.0
[/CIF]
.