The material structure described by Sc2Se3 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Sc site, Sc(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. is represented by the CIF file [CIF]
data_Sc2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.683
_cell_length_b   6.683
_cell_length_c   12.185
_cell_angle_alpha   100.585
_cell_angle_beta   100.585
_cell_angle_gamma   109.279
_symmetry_Int_Tables_number   1
_cell_volume   487.198
_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  0.708  0.958  0.916  1.0
  Sc  Sc1  1  0.542  0.792  0.584  1.0
  Sc  Sc2  1  0.292  0.042  0.084  1.0
  Sc  Sc3  1  0.458  0.208  0.416  1.0
  Sc  Sc4  1  0.374  0.624  0.248  1.0
  Sc  Sc5  1  0.876  0.126  0.252  1.0
  Sc  Sc6  1  0.626  0.376  0.752  1.0
  Sc  Sc7  1  0.124  0.874  0.748  1.0
  Se  Se8  1  0.870  0.120  0.750  1.0
  Se  Se9  1  0.380  0.630  0.750  1.0
  Se  Se10  1  0.130  0.880  0.250  1.0
  Se  Se11  1  0.620  0.370  0.250  1.0
  Se  Se12  1  0.546  0.802  0.087  1.0
  Se  Se13  1  0.698  0.954  0.413  1.0
  Se  Se14  1  0.215  0.459  0.413  1.0
  Se  Se15  1  0.041  0.285  0.087  1.0
  Se  Se16  1  0.454  0.198  0.913  1.0
  Se  Se17  1  0.302  0.046  0.587  1.0
  Se  Se18  1  0.785  0.541  0.587  1.0
  Se  Se19  1  0.959  0.715  0.913  1.0
[/CIF]
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The material structure described by Sc2Se3 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Sc site, Sc(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. is represented by the CIF file [CIF]
data_Sc2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.683
_cell_length_b   6.683
_cell_length_c   12.185
_cell_angle_alpha   100.585
_cell_angle_beta   100.585
_cell_angle_gamma   109.279
_symmetry_Int_Tables_number   1
_cell_volume   487.198
_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  0.708  0.958  0.916  1.0
  Sc  Sc1  1  0.542  0.792  0.584  1.0
  Sc  Sc2  1  0.292  0.042  0.084  1.0
  Sc  Sc3  1  0.458  0.208  0.416  1.0
  Sc  Sc4  1  0.374  0.624  0.248  1.0
  Sc  Sc5  1  0.876  0.126  0.252  1.0
  Sc  Sc6  1  0.626  0.376  0.752  1.0
  Sc  Sc7  1  0.124  0.874  0.748  1.0
  Se  Se8  1  0.870  0.120  0.750  1.0
  Se  Se9  1  0.380  0.630  0.750  1.0
  Se  Se10  1  0.130  0.880  0.250  1.0
  Se  Se11  1  0.620  0.370  0.250  1.0
  Se  Se12  1  0.546  0.802  0.087  1.0
  Se  Se13  1  0.698  0.954  0.413  1.0
  Se  Se14  1  0.215  0.459  0.413  1.0
  Se  Se15  1  0.041  0.285  0.087  1.0
  Se  Se16  1  0.454  0.198  0.913  1.0
  Se  Se17  1  0.302  0.046  0.587  1.0
  Se  Se18  1  0.785  0.541  0.587  1.0
  Se  Se19  1  0.959  0.715  0.913  1.0
[/CIF]
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