The compound described by ScCuSi crystallizes in the hexagonal P-62m space group. Sc(1) is bonded in a 11-coordinate geometry to six equivalent Cu(1), one Si(2), and four equivalent Si(1) atoms. Cu(1) is bonded to six equivalent Sc(1), two equivalent Cu(1), two equivalent Si(1), and two equivalent Si(2) atoms to form a mixture of distorted edge, corner, and face-sharing CuSc6Cu2Si4 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1) and six equivalent Cu(1) atoms. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Sc(1) and three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_ScCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.383
_cell_length_b   6.383
_cell_length_c   3.943
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   139.117
_cell_formula_units_Z   3
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  0.431  0.431  0.500  1.0
  Sc  Sc1  1  0.569  0.000  0.500  1.0
  Sc  Sc2  1  0.000  0.569  0.500  1.0
  Cu  Cu3  1  0.000  0.242  0.000  1.0
  Cu  Cu4  1  0.242  0.000  0.000  1.0
  Cu  Cu5  1  0.758  0.758  0.000  1.0
  Si  Si6  1  0.667  0.333  0.000  1.0
  Si  Si7  1  0.333  0.667  0.000  1.0
  Si  Si8  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by ScCuSi crystallizes in the hexagonal P-62m space group. Sc(1) is bonded in a 11-coordinate geometry to six equivalent Cu(1), one Si(2), and four equivalent Si(1) atoms. Cu(1) is bonded to six equivalent Sc(1), two equivalent Cu(1), two equivalent Si(1), and two equivalent Si(2) atoms to form a mixture of distorted edge, corner, and face-sharing CuSc6Cu2Si4 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1) and six equivalent Cu(1) atoms. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Sc(1) and three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_ScCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.383
_cell_length_b   6.383
_cell_length_c   3.943
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   139.117
_cell_formula_units_Z   3
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  0.431  0.431  0.500  1.0
  Sc  Sc1  1  0.569  0.000  0.500  1.0
  Sc  Sc2  1  0.000  0.569  0.500  1.0
  Cu  Cu3  1  0.000  0.242  0.000  1.0
  Cu  Cu4  1  0.242  0.000  0.000  1.0
  Cu  Cu5  1  0.758  0.758  0.000  1.0
  Si  Si6  1  0.667  0.333  0.000  1.0
  Si  Si7  1  0.333  0.667  0.000  1.0
  Si  Si8  1  0.000  0.000  0.500  1.0
[/CIF]
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