The structure described by CdIn2Se4 crystallizes in the tetragonal I-4m2 space group. Cd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form CdSe6 octahedra that share corners with two equivalent In(1)Se6 octahedra, corners with four equivalent Cd(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form InSe6 octahedra that share corners with two equivalent Cd(1)Se6 octahedra, corners with four equivalent In(1)Se6 octahedra, edges with four equivalent Cd(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second In site, In(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form InSe6 octahedra that share corners with four equivalent In(2)Se6 octahedra, edges with four equivalent Cd(1)Se6 octahedra, and edges with four equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cd(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeCd2In3 square pyramids. In the second Se site, Se(2) is bonded in a square co-planar geometry to one Cd(1), one In(1), and two equivalent In(2) atoms. is represented by the CIF file [CIF]
data_Cd(InSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.896
_cell_length_b   6.896
_cell_length_c   6.896
_cell_angle_alpha   130.587
_cell_angle_beta   130.587
_cell_angle_gamma   72.471
_symmetry_Int_Tables_number   1
_cell_volume   184.812
_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
  Cd  Cd0  1  0.750  0.250  0.500  1.0
  In  In1  1  0.250  0.750  0.500  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  Se  Se3  1  0.740  0.740  0.000  1.0
  Se  Se4  1  0.491  0.991  0.500  1.0
  Se  Se5  1  0.009  0.509  0.500  1.0
  Se  Se6  1  0.260  0.260  0.000  1.0
[/CIF]
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The structure described by CdIn2Se4 crystallizes in the tetragonal I-4m2 space group. Cd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form CdSe6 octahedra that share corners with two equivalent In(1)Se6 octahedra, corners with four equivalent Cd(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form InSe6 octahedra that share corners with two equivalent Cd(1)Se6 octahedra, corners with four equivalent In(1)Se6 octahedra, edges with four equivalent Cd(1)Se6 octahedra, and edges with four equivalent In(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second In site, In(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form InSe6 octahedra that share corners with four equivalent In(2)Se6 octahedra, edges with four equivalent Cd(1)Se6 octahedra, and edges with four equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cd(1), one In(2), and two equivalent In(1) atoms to form a mixture of corner and edge-sharing SeCd2In3 square pyramids. In the second Se site, Se(2) is bonded in a square co-planar geometry to one Cd(1), one In(1), and two equivalent In(2) atoms. is represented by the CIF file [CIF]
data_Cd(InSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.896
_cell_length_b   6.896
_cell_length_c   6.896
_cell_angle_alpha   130.587
_cell_angle_beta   130.587
_cell_angle_gamma   72.471
_symmetry_Int_Tables_number   1
_cell_volume   184.812
_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
  Cd  Cd0  1  0.750  0.250  0.500  1.0
  In  In1  1  0.250  0.750  0.500  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  Se  Se3  1  0.740  0.740  0.000  1.0
  Se  Se4  1  0.491  0.991  0.500  1.0
  Se  Se5  1  0.009  0.509  0.500  1.0
  Se  Se6  1  0.260  0.260  0.000  1.0
[/CIF]
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