The material structure described by ScFe3O8 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with two equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with two equivalent Sc(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Sc(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_ScFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.796
_cell_length_b   5.796
_cell_length_c   6.294
_cell_angle_alpha   60.522
_cell_angle_beta   60.522
_cell_angle_gamma   60.812
_symmetry_Int_Tables_number   1
_cell_volume   151.622
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.120  0.120  0.620  1.0
  Fe  Fe2  1  0.880  0.880  0.380  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.740  0.740  0.286  1.0
  O  O5  1  0.754  0.754  0.722  1.0
  O  O6  1  0.728  0.269  0.262  1.0
  O  O7  1  0.269  0.728  0.262  1.0
  O  O8  1  0.260  0.260  0.714  1.0
  O  O9  1  0.246  0.246  0.278  1.0
  O  O10  1  0.272  0.731  0.738  1.0
  O  O11  1  0.731  0.272  0.738  1.0
[/CIF]
.
The material structure described by ScFe3O8 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with two equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with two equivalent Sc(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Sc(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_ScFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.796
_cell_length_b   5.796
_cell_length_c   6.294
_cell_angle_alpha   60.522
_cell_angle_beta   60.522
_cell_angle_gamma   60.812
_symmetry_Int_Tables_number   1
_cell_volume   151.622
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.120  0.120  0.620  1.0
  Fe  Fe2  1  0.880  0.880  0.380  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.740  0.740  0.286  1.0
  O  O5  1  0.754  0.754  0.722  1.0
  O  O6  1  0.728  0.269  0.262  1.0
  O  O7  1  0.269  0.728  0.262  1.0
  O  O8  1  0.260  0.260  0.714  1.0
  O  O9  1  0.246  0.246  0.278  1.0
  O  O10  1  0.272  0.731  0.738  1.0
  O  O11  1  0.731  0.272  0.738  1.0
[/CIF]
.