The material structure described by ScCuSe2 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form ScSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with six equivalent Sc(1)Se6 octahedra, and edges with three equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Sc(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, edges with three equivalent Sc(1)Se6 octahedra, and  an edgeedge with one Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-59°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Sc(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeSc3Cu2 square pyramids. In the second Se site, Se(2) is bonded to three equivalent Sc(1) and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing SeSc3Cu2 square pyramids. is represented by the CIF file [CIF]
data_ScCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.407
_cell_length_b   7.407
_cell_length_c   6.723
_cell_angle_alpha   63.749
_cell_angle_beta   63.749
_cell_angle_gamma   30.538
_symmetry_Int_Tables_number   1
_cell_volume   166.550
_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  0.243  0.243  0.765  1.0
  Sc  Sc1  1  0.757  0.757  0.235  1.0
  Cu  Cu2  1  0.561  0.561  0.103  1.0
  Cu  Cu3  1  0.439  0.439  0.897  1.0
  Se  Se4  1  0.630  0.630  0.695  1.0
  Se  Se5  1  0.127  0.127  0.213  1.0
  Se  Se6  1  0.370  0.370  0.305  1.0
  Se  Se7  1  0.873  0.873  0.787  1.0
[/CIF]
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The material structure described by ScCuSe2 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form ScSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with six equivalent Sc(1)Se6 octahedra, and edges with three equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Sc(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, edges with three equivalent Sc(1)Se6 octahedra, and  an edgeedge with one Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-59°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Sc(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeSc3Cu2 square pyramids. In the second Se site, Se(2) is bonded to three equivalent Sc(1) and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing SeSc3Cu2 square pyramids. is represented by the CIF file [CIF]
data_ScCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.407
_cell_length_b   7.407
_cell_length_c   6.723
_cell_angle_alpha   63.749
_cell_angle_beta   63.749
_cell_angle_gamma   30.538
_symmetry_Int_Tables_number   1
_cell_volume   166.550
_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  0.243  0.243  0.765  1.0
  Sc  Sc1  1  0.757  0.757  0.235  1.0
  Cu  Cu2  1  0.561  0.561  0.103  1.0
  Cu  Cu3  1  0.439  0.439  0.897  1.0
  Se  Se4  1  0.630  0.630  0.695  1.0
  Se  Se5  1  0.127  0.127  0.213  1.0
  Se  Se6  1  0.370  0.370  0.305  1.0
  Se  Se7  1  0.873  0.873  0.787  1.0
[/CIF]
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