The material described by ScCu3PbSe4 crystallizes in the cubic P-43m space group. Sc(1) is bonded to four equivalent Se(1) atoms to form ScSe4 tetrahedra that share corners with four equivalent Pb(1)Se4 tetrahedra 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 Pb(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Sc(1)Se4 tetrahedra. Pb(1) is bonded to four equivalent Se(1) atoms to form PbSe4 tetrahedra that share corners with four equivalent Sc(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded in a 5-coordinate geometry to one Sc(1), three equivalent Cu(1), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScCu3PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   6.141
_cell_length_c   6.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.534
_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
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.000  1.0
  Pb  Pb4  1  0.500  0.500  0.500  1.0
  Se  Se5  1  0.233  0.233  0.233  1.0
  Se  Se6  1  0.767  0.767  0.233  1.0
  Se  Se7  1  0.233  0.767  0.767  1.0
  Se  Se8  1  0.767  0.233  0.767  1.0
[/CIF]
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The material described by ScCu3PbSe4 crystallizes in the cubic P-43m space group. Sc(1) is bonded to four equivalent Se(1) atoms to form ScSe4 tetrahedra that share corners with four equivalent Pb(1)Se4 tetrahedra 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 Pb(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Sc(1)Se4 tetrahedra. Pb(1) is bonded to four equivalent Se(1) atoms to form PbSe4 tetrahedra that share corners with four equivalent Sc(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded in a 5-coordinate geometry to one Sc(1), three equivalent Cu(1), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScCu3PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   6.141
_cell_length_c   6.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.534
_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
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.000  1.0
  Pb  Pb4  1  0.500  0.500  0.500  1.0
  Se  Se5  1  0.233  0.233  0.233  1.0
  Se  Se6  1  0.767  0.767  0.233  1.0
  Se  Se7  1  0.233  0.767  0.767  1.0
  Se  Se8  1  0.767  0.233  0.767  1.0
[/CIF]
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