The material described by CdGa2Se4 crystallizes in the tetragonal I-4 space group. Cd(1) is bonded to four equivalent Se(1) atoms to form CdSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. In the second Ga site, Ga(2) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with four equivalent Ga(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Ga(1), and one Ga(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd(GaSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.802
_cell_length_b   5.802
_cell_length_c   6.800
_cell_angle_alpha   115.254
_cell_angle_beta   115.254
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.567
_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  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.250  0.750  0.500  1.0
  Ga  Ga2  1  0.500  0.500  0.000  1.0
  Se  Se3  1  0.865  0.875  0.276  1.0
  Se  Se4  1  0.411  0.400  0.276  1.0
  Se  Se5  1  0.125  0.589  0.724  1.0
  Se  Se6  1  0.600  0.135  0.724  1.0
[/CIF]
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The material described by CdGa2Se4 crystallizes in the tetragonal I-4 space group. Cd(1) is bonded to four equivalent Se(1) atoms to form CdSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. In the second Ga site, Ga(2) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with four equivalent Ga(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Ga(1), and one Ga(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd(GaSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.802
_cell_length_b   5.802
_cell_length_c   6.800
_cell_angle_alpha   115.254
_cell_angle_beta   115.254
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.567
_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  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.250  0.750  0.500  1.0
  Ga  Ga2  1  0.500  0.500  0.000  1.0
  Se  Se3  1  0.865  0.875  0.276  1.0
  Se  Se4  1  0.411  0.400  0.276  1.0
  Se  Se5  1  0.125  0.589  0.724  1.0
  Se  Se6  1  0.600  0.135  0.724  1.0
[/CIF]
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