The compound described by ScCu3ZnSe4 crystallizes in the cubic P-43m space group. Sc(1) is bonded to six equivalent Cu(1) and four equivalent Se(1) atoms to form distorted ScCu6Se4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra, corners with six equivalent Sc(1)Cu6Se4 tetrahedra, and edges with six equivalent Cu(1)Sc2Se4 tetrahedra. Cu(1) is bonded to two equivalent Sc(1) and four equivalent Se(1) atoms to form distorted CuSc2Se4 tetrahedra that share corners with two equivalent Cu(1)Sc2Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, edges with two equivalent Sc(1)Cu6Se4 tetrahedra, and edges with eight equivalent Cu(1)Sc2Se4 tetrahedra. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Sc(1)Cu6Se4 tetrahedra and corners with twelve equivalent Cu(1)Sc2Se4 tetrahedra. Se(1) is bonded in a distorted pentagonal planar geometry to one Sc(1), three equivalent Cu(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_ScZnCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.778
_cell_length_b   5.778
_cell_length_c   5.778
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.862
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Se  Se5  1  0.253  0.253  0.253  1.0
  Se  Se6  1  0.747  0.747  0.253  1.0
  Se  Se7  1  0.253  0.747  0.747  1.0
  Se  Se8  1  0.747  0.253  0.747  1.0
[/CIF]
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The compound described by ScCu3ZnSe4 crystallizes in the cubic P-43m space group. Sc(1) is bonded to six equivalent Cu(1) and four equivalent Se(1) atoms to form distorted ScCu6Se4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra, corners with six equivalent Sc(1)Cu6Se4 tetrahedra, and edges with six equivalent Cu(1)Sc2Se4 tetrahedra. Cu(1) is bonded to two equivalent Sc(1) and four equivalent Se(1) atoms to form distorted CuSc2Se4 tetrahedra that share corners with two equivalent Cu(1)Sc2Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, edges with two equivalent Sc(1)Cu6Se4 tetrahedra, and edges with eight equivalent Cu(1)Sc2Se4 tetrahedra. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Sc(1)Cu6Se4 tetrahedra and corners with twelve equivalent Cu(1)Sc2Se4 tetrahedra. Se(1) is bonded in a distorted pentagonal planar geometry to one Sc(1), three equivalent Cu(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_ScZnCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.778
_cell_length_b   5.778
_cell_length_c   5.778
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.862
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Se  Se5  1  0.253  0.253  0.253  1.0
  Se  Se6  1  0.747  0.747  0.253  1.0
  Se  Se7  1  0.253  0.747  0.747  1.0
  Se  Se8  1  0.747  0.253  0.747  1.0
[/CIF]
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