The compound described by CdZn4Se5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. Cd(1) is bonded to four equivalent Se(3) atoms to form CdSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with eight equivalent Zn(1)Se4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, and corners with four equivalent Zn(2)Se4 tetrahedra. In the second Zn site, Zn(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Zn(2) atoms to form corner-sharing SeZn4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with four equivalent Se(3)Zn2Cd2 tetrahedra, corners with four equivalent Se(1)Zn4 tetrahedra, and corners with four equivalent Se(2)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Cd(1) and two equivalent Zn(1) atoms to form SeZn2Cd2 tetrahedra that share corners with four equivalent Se(2)Zn4 tetrahedra and corners with eight equivalent Se(3)Zn2Cd2 tetrahedra. is represented by the CIF file [CIF]
data_Zn4CdSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.118
_cell_length_b   14.945
_cell_length_c   4.118
_cell_angle_alpha   82.081
_cell_angle_beta   90.000
_cell_angle_gamma   82.081
_symmetry_Int_Tables_number   1
_cell_volume   248.563
_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
  Zn  Zn0  1  0.995  0.009  0.995  1.0
  Zn  Zn1  1  0.399  0.202  0.399  1.0
  Zn  Zn2  1  0.801  0.398  0.801  1.0
  Zn  Zn3  1  0.205  0.591  0.205  1.0
  Cd  Cd4  1  0.600  0.800  0.600  1.0
  Se  Se5  1  0.350  0.300  0.850  1.0
  Se  Se6  1  0.752  0.495  0.252  1.0
  Se  Se7  1  0.157  0.686  0.657  1.0
  Se  Se8  1  0.543  0.914  0.043  1.0
  Se  Se9  1  0.948  0.105  0.448  1.0
[/CIF]
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The compound described by CdZn4Se5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. Cd(1) is bonded to four equivalent Se(3) atoms to form CdSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with eight equivalent Zn(1)Se4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, and corners with four equivalent Zn(2)Se4 tetrahedra. In the second Zn site, Zn(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Zn(2) atoms to form corner-sharing SeZn4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with four equivalent Se(3)Zn2Cd2 tetrahedra, corners with four equivalent Se(1)Zn4 tetrahedra, and corners with four equivalent Se(2)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Cd(1) and two equivalent Zn(1) atoms to form SeZn2Cd2 tetrahedra that share corners with four equivalent Se(2)Zn4 tetrahedra and corners with eight equivalent Se(3)Zn2Cd2 tetrahedra. is represented by the CIF file [CIF]
data_Zn4CdSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.118
_cell_length_b   14.945
_cell_length_c   4.118
_cell_angle_alpha   82.081
_cell_angle_beta   90.000
_cell_angle_gamma   82.081
_symmetry_Int_Tables_number   1
_cell_volume   248.563
_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
  Zn  Zn0  1  0.995  0.009  0.995  1.0
  Zn  Zn1  1  0.399  0.202  0.399  1.0
  Zn  Zn2  1  0.801  0.398  0.801  1.0
  Zn  Zn3  1  0.205  0.591  0.205  1.0
  Cd  Cd4  1  0.600  0.800  0.600  1.0
  Se  Se5  1  0.350  0.300  0.850  1.0
  Se  Se6  1  0.752  0.495  0.252  1.0
  Se  Se7  1  0.157  0.686  0.657  1.0
  Se  Se8  1  0.543  0.914  0.043  1.0
  Se  Se9  1  0.948  0.105  0.448  1.0
[/CIF]
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