The material structure described by ScFeO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Sc site, Sc(2) is bonded to one O(4), three equivalent O(1), and three equivalent O(2) atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent Fe(1)O5 trigonal bipyramids and edges with three equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Sc(2)O7 pentagonal bipyramid, corners with six equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Sc(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Sc(2), two equivalent Sc(1), and one Fe(1) atom to form OSc3Fe tetrahedra that share corners with four equivalent O(2)Sc3Fe tetrahedra, corners with six equivalent O(1)Sc3Fe tetrahedra, corners with two equivalent O(4)ScFe3 trigonal pyramids, edges with three equivalent O(2)Sc3Fe tetrahedra, and edges with two equivalent O(3)ScFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Sc(2), two equivalent Sc(1), and one Fe(1) atom to form distorted OSc3Fe tetrahedra that share corners with four equivalent O(1)Sc3Fe tetrahedra, corners with six equivalent O(2)Sc3Fe tetrahedra, corners with four equivalent O(3)ScFe3 trigonal pyramids, edges with three equivalent O(1)Sc3Fe tetrahedra, and  an edgeedge with one O(4)ScFe3 trigonal pyramid. In the third O site, O(3) is bonded to one Sc(1) and three equivalent Fe(1) atoms to form distorted OScFe3 trigonal pyramids that share corners with six equivalent O(2)Sc3Fe tetrahedra, corners with three equivalent O(3)ScFe3 trigonal pyramids, corners with three equivalent O(4)ScFe3 trigonal pyramids, and edges with three equivalent O(1)Sc3Fe tetrahedra. In the fourth O site, O(4) is bonded to one Sc(2) and three equivalent Fe(1) atoms to form distorted OScFe3 trigonal pyramids that share corners with six equivalent O(1)Sc3Fe tetrahedra, corners with six equivalent O(3)ScFe3 trigonal pyramids, and edges with three equivalent O(2)Sc3Fe tetrahedra. is represented by the CIF file [CIF]
data_ScFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.847
_cell_length_b   5.847
_cell_length_c   11.581
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   342.916
_cell_formula_units_Z   6
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  0.333  0.667  0.235  1.0
  Sc  Sc1  1  0.000  0.000  0.277  1.0
  Sc  Sc2  1  0.000  0.000  0.777  1.0
  Sc  Sc3  1  0.333  0.667  0.735  1.0
  Sc  Sc4  1  0.667  0.333  0.735  1.0
  Sc  Sc5  1  0.667  0.333  0.235  1.0
  Fe  Fe6  1  0.000  0.666  0.503  1.0
  Fe  Fe7  1  0.000  0.334  0.003  1.0
  Fe  Fe8  1  0.334  0.334  0.503  1.0
  Fe  Fe9  1  0.666  0.666  0.003  1.0
  Fe  Fe10  1  0.334  0.000  0.003  1.0
  Fe  Fe11  1  0.666  0.000  0.503  1.0
  O  O12  1  0.000  0.699  0.673  1.0
  O  O13  1  0.000  0.632  0.336  1.0
  O  O14  1  0.000  0.367  0.836  1.0
  O  O15  1  0.000  0.301  0.173  1.0
  O  O16  1  0.333  0.667  0.030  1.0
  O  O17  1  0.000  0.000  0.472  1.0
  O  O18  1  0.000  0.000  0.972  1.0
  O  O19  1  0.333  0.667  0.530  1.0
  O  O20  1  0.301  0.301  0.673  1.0
  O  O21  1  0.367  0.367  0.336  1.0
  O  O22  1  0.301  0.000  0.173  1.0
  O  O23  1  0.632  0.632  0.836  1.0
  O  O24  1  0.699  0.699  0.173  1.0
  O  O25  1  0.367  0.000  0.836  1.0
  O  O26  1  0.667  0.333  0.530  1.0
  O  O27  1  0.667  0.333  0.030  1.0
  O  O28  1  0.632  0.000  0.336  1.0
  O  O29  1  0.699  0.000  0.673  1.0
[/CIF]
.
The material structure described by ScFeO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Sc site, Sc(2) is bonded to one O(4), three equivalent O(1), and three equivalent O(2) atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent Fe(1)O5 trigonal bipyramids and edges with three equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Sc(2)O7 pentagonal bipyramid, corners with six equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Sc(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Sc(2), two equivalent Sc(1), and one Fe(1) atom to form OSc3Fe tetrahedra that share corners with four equivalent O(2)Sc3Fe tetrahedra, corners with six equivalent O(1)Sc3Fe tetrahedra, corners with two equivalent O(4)ScFe3 trigonal pyramids, edges with three equivalent O(2)Sc3Fe tetrahedra, and edges with two equivalent O(3)ScFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Sc(2), two equivalent Sc(1), and one Fe(1) atom to form distorted OSc3Fe tetrahedra that share corners with four equivalent O(1)Sc3Fe tetrahedra, corners with six equivalent O(2)Sc3Fe tetrahedra, corners with four equivalent O(3)ScFe3 trigonal pyramids, edges with three equivalent O(1)Sc3Fe tetrahedra, and  an edgeedge with one O(4)ScFe3 trigonal pyramid. In the third O site, O(3) is bonded to one Sc(1) and three equivalent Fe(1) atoms to form distorted OScFe3 trigonal pyramids that share corners with six equivalent O(2)Sc3Fe tetrahedra, corners with three equivalent O(3)ScFe3 trigonal pyramids, corners with three equivalent O(4)ScFe3 trigonal pyramids, and edges with three equivalent O(1)Sc3Fe tetrahedra. In the fourth O site, O(4) is bonded to one Sc(2) and three equivalent Fe(1) atoms to form distorted OScFe3 trigonal pyramids that share corners with six equivalent O(1)Sc3Fe tetrahedra, corners with six equivalent O(3)ScFe3 trigonal pyramids, and edges with three equivalent O(2)Sc3Fe tetrahedra. is represented by the CIF file [CIF]
data_ScFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.847
_cell_length_b   5.847
_cell_length_c   11.581
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   342.916
_cell_formula_units_Z   6
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  0.333  0.667  0.235  1.0
  Sc  Sc1  1  0.000  0.000  0.277  1.0
  Sc  Sc2  1  0.000  0.000  0.777  1.0
  Sc  Sc3  1  0.333  0.667  0.735  1.0
  Sc  Sc4  1  0.667  0.333  0.735  1.0
  Sc  Sc5  1  0.667  0.333  0.235  1.0
  Fe  Fe6  1  0.000  0.666  0.503  1.0
  Fe  Fe7  1  0.000  0.334  0.003  1.0
  Fe  Fe8  1  0.334  0.334  0.503  1.0
  Fe  Fe9  1  0.666  0.666  0.003  1.0
  Fe  Fe10  1  0.334  0.000  0.003  1.0
  Fe  Fe11  1  0.666  0.000  0.503  1.0
  O  O12  1  0.000  0.699  0.673  1.0
  O  O13  1  0.000  0.632  0.336  1.0
  O  O14  1  0.000  0.367  0.836  1.0
  O  O15  1  0.000  0.301  0.173  1.0
  O  O16  1  0.333  0.667  0.030  1.0
  O  O17  1  0.000  0.000  0.472  1.0
  O  O18  1  0.000  0.000  0.972  1.0
  O  O19  1  0.333  0.667  0.530  1.0
  O  O20  1  0.301  0.301  0.673  1.0
  O  O21  1  0.367  0.367  0.336  1.0
  O  O22  1  0.301  0.000  0.173  1.0
  O  O23  1  0.632  0.632  0.836  1.0
  O  O24  1  0.699  0.699  0.173  1.0
  O  O25  1  0.367  0.000  0.836  1.0
  O  O26  1  0.667  0.333  0.530  1.0
  O  O27  1  0.667  0.333  0.030  1.0
  O  O28  1  0.632  0.000  0.336  1.0
  O  O29  1  0.699  0.000  0.673  1.0
[/CIF]
.