The compound described by ScFeO3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent O(2) atoms to form distorted ScO6 octahedra that share corners with six equivalent Fe(1)O5 trigonal bipyramids and edges with six equivalent Sc(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form FeO5 trigonal bipyramids that share corners with six equivalent Sc(1)O6 octahedra and corners with six equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent Sc(1) and one Fe(1) atom to form a mixture of corner and edge-sharing OSc3Fe tetrahedra. is represented by the CIF file [CIF]
data_ScFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.369
_cell_length_b   3.369
_cell_length_c   11.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   117.433
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.333  0.667  0.750  1.0
  Fe  Fe3  1  0.667  0.333  0.250  1.0
  O  O4  1  0.000  0.000  0.250  1.0
  O  O5  1  0.000  0.000  0.750  1.0
  O  O6  1  0.333  0.667  0.581  1.0
  O  O7  1  0.333  0.667  0.919  1.0
  O  O8  1  0.667  0.333  0.419  1.0
  O  O9  1  0.667  0.333  0.081  1.0
[/CIF]
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The compound described by ScFeO3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent O(2) atoms to form distorted ScO6 octahedra that share corners with six equivalent Fe(1)O5 trigonal bipyramids and edges with six equivalent Sc(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form FeO5 trigonal bipyramids that share corners with six equivalent Sc(1)O6 octahedra and corners with six equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent Sc(1) and one Fe(1) atom to form a mixture of corner and edge-sharing OSc3Fe tetrahedra. is represented by the CIF file [CIF]
data_ScFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.369
_cell_length_b   3.369
_cell_length_c   11.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   117.433
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.333  0.667  0.750  1.0
  Fe  Fe3  1  0.667  0.333  0.250  1.0
  O  O4  1  0.000  0.000  0.250  1.0
  O  O5  1  0.000  0.000  0.750  1.0
  O  O6  1  0.333  0.667  0.581  1.0
  O  O7  1  0.333  0.667  0.919  1.0
  O  O8  1  0.667  0.333  0.419  1.0
  O  O9  1  0.667  0.333  0.081  1.0
[/CIF]
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