The crystal structure described by FeSc2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Sc(1) is bonded to six equivalent S(1) atoms to form ScS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra and edges with six equivalent Sc(1)S6 octahedra. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with twelve equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Sc(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Sc2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.429
_cell_length_b   7.429
_cell_length_c   7.429
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   289.932
_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  0.125  0.125  0.125  1.0
  Sc  Sc1  1  0.625  0.125  0.125  1.0
  Sc  Sc2  1  0.125  0.125  0.625  1.0
  Sc  Sc3  1  0.125  0.625  0.125  1.0
  Fe  Fe4  1  0.750  0.750  0.750  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.879  0.364  0.879  1.0
  S  S7  1  0.371  0.371  0.886  1.0
  S  S8  1  0.371  0.371  0.371  1.0
  S  S9  1  0.886  0.371  0.371  1.0
  S  S10  1  0.879  0.879  0.879  1.0
  S  S11  1  0.364  0.879  0.879  1.0
  S  S12  1  0.371  0.886  0.371  1.0
  S  S13  1  0.879  0.879  0.364  1.0
[/CIF]
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The crystal structure described by FeSc2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Sc(1) is bonded to six equivalent S(1) atoms to form ScS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra and edges with six equivalent Sc(1)S6 octahedra. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with twelve equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Sc(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Sc2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.429
_cell_length_b   7.429
_cell_length_c   7.429
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   289.932
_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  0.125  0.125  0.125  1.0
  Sc  Sc1  1  0.625  0.125  0.125  1.0
  Sc  Sc2  1  0.125  0.125  0.625  1.0
  Sc  Sc3  1  0.125  0.625  0.125  1.0
  Fe  Fe4  1  0.750  0.750  0.750  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.879  0.364  0.879  1.0
  S  S7  1  0.371  0.371  0.886  1.0
  S  S8  1  0.371  0.371  0.371  1.0
  S  S9  1  0.886  0.371  0.371  1.0
  S  S10  1  0.879  0.879  0.879  1.0
  S  S11  1  0.364  0.879  0.879  1.0
  S  S12  1  0.371  0.886  0.371  1.0
  S  S13  1  0.879  0.879  0.364  1.0
[/CIF]
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