The compound described by ZnIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 56°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Zn(1)Se4 tetrahedra and edges with six equivalent In(1)Se6 octahedra. Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Zn(1) and three equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Zn(InSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.003
_cell_length_b   8.003
_cell_length_c   8.003
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   362.487
_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
  Zn  Zn0  1  0.250  0.250  0.250  1.0
  Zn  Zn1  1  0.000  0.000  0.000  1.0
  In  In2  1  0.125  0.625  0.625  1.0
  In  In3  1  0.625  0.125  0.625  1.0
  In  In4  1  0.625  0.625  0.125  1.0
  In  In5  1  0.625  0.625  0.625  1.0
  Se  Se6  1  0.861  0.380  0.380  1.0
  Se  Se7  1  0.380  0.861  0.380  1.0
  Se  Se8  1  0.380  0.380  0.861  1.0
  Se  Se9  1  0.380  0.380  0.380  1.0
  Se  Se10  1  0.389  0.870  0.870  1.0
  Se  Se11  1  0.870  0.389  0.870  1.0
  Se  Se12  1  0.870  0.870  0.389  1.0
  Se  Se13  1  0.870  0.870  0.870  1.0
[/CIF]
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The compound described by ZnIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 56°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Zn(1)Se4 tetrahedra and edges with six equivalent In(1)Se6 octahedra. Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Zn(1) and three equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Zn(InSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.003
_cell_length_b   8.003
_cell_length_c   8.003
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   362.487
_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
  Zn  Zn0  1  0.250  0.250  0.250  1.0
  Zn  Zn1  1  0.000  0.000  0.000  1.0
  In  In2  1  0.125  0.625  0.625  1.0
  In  In3  1  0.625  0.125  0.625  1.0
  In  In4  1  0.625  0.625  0.125  1.0
  In  In5  1  0.625  0.625  0.625  1.0
  Se  Se6  1  0.861  0.380  0.380  1.0
  Se  Se7  1  0.380  0.861  0.380  1.0
  Se  Se8  1  0.380  0.380  0.861  1.0
  Se  Se9  1  0.380  0.380  0.380  1.0
  Se  Se10  1  0.389  0.870  0.870  1.0
  Se  Se11  1  0.870  0.389  0.870  1.0
  Se  Se12  1  0.870  0.870  0.389  1.0
  Se  Se13  1  0.870  0.870  0.870  1.0
[/CIF]
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