The structure described by Sc(CuSe)3 crystallizes in the trigonal R-3 space group. Sc(1) is bonded to six equivalent Se(1) atoms to form ScSe6 octahedra that share corners with twelve equivalent Cu(1)Se4 tetrahedra, edges with three equivalent Sc(1)Se6 octahedra, and edges with six equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Sc(1)Se6 octahedra, corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Sc(1)Se6 octahedra, and edges with three equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-60°. Se(1) is bonded to two equivalent Sc(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SeSc2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 2-95°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc(CuSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.502
_cell_length_b   7.502
_cell_length_c   7.502
_cell_angle_alpha   54.050
_cell_angle_beta   54.050
_cell_angle_gamma   54.050
_symmetry_Int_Tables_number   1
_cell_volume   257.069
_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  0.834  0.834  0.834  1.0
  Sc  Sc1  1  0.166  0.166  0.166  1.0
  Cu  Cu2  1  0.628  0.277  0.976  1.0
  Cu  Cu3  1  0.976  0.628  0.277  1.0
  Cu  Cu4  1  0.277  0.976  0.628  1.0
  Cu  Cu5  1  0.723  0.024  0.372  1.0
  Cu  Cu6  1  0.024  0.372  0.723  1.0
  Cu  Cu7  1  0.372  0.723  0.024  1.0
  Se  Se8  1  0.424  0.095  0.749  1.0
  Se  Se9  1  0.095  0.749  0.424  1.0
  Se  Se10  1  0.749  0.424  0.095  1.0
  Se  Se11  1  0.251  0.576  0.905  1.0
  Se  Se12  1  0.905  0.251  0.576  1.0
  Se  Se13  1  0.576  0.905  0.251  1.0
[/CIF]
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The structure described by Sc(CuSe)3 crystallizes in the trigonal R-3 space group. Sc(1) is bonded to six equivalent Se(1) atoms to form ScSe6 octahedra that share corners with twelve equivalent Cu(1)Se4 tetrahedra, edges with three equivalent Sc(1)Se6 octahedra, and edges with six equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Sc(1)Se6 octahedra, corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Sc(1)Se6 octahedra, and edges with three equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-60°. Se(1) is bonded to two equivalent Sc(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SeSc2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 2-95°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc(CuSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.502
_cell_length_b   7.502
_cell_length_c   7.502
_cell_angle_alpha   54.050
_cell_angle_beta   54.050
_cell_angle_gamma   54.050
_symmetry_Int_Tables_number   1
_cell_volume   257.069
_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  0.834  0.834  0.834  1.0
  Sc  Sc1  1  0.166  0.166  0.166  1.0
  Cu  Cu2  1  0.628  0.277  0.976  1.0
  Cu  Cu3  1  0.976  0.628  0.277  1.0
  Cu  Cu4  1  0.277  0.976  0.628  1.0
  Cu  Cu5  1  0.723  0.024  0.372  1.0
  Cu  Cu6  1  0.024  0.372  0.723  1.0
  Cu  Cu7  1  0.372  0.723  0.024  1.0
  Se  Se8  1  0.424  0.095  0.749  1.0
  Se  Se9  1  0.095  0.749  0.424  1.0
  Se  Se10  1  0.749  0.424  0.095  1.0
  Se  Se11  1  0.251  0.576  0.905  1.0
  Se  Se12  1  0.905  0.251  0.576  1.0
  Se  Se13  1  0.576  0.905  0.251  1.0
[/CIF]
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