The material structure described by CuGaSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Cu(1) is bonded to six equivalent Se(1) atoms to form CuSe6 octahedra that share corners with two equivalent Ga(1)Se6 octahedra, corners with four equivalent Cu(1)Se6 octahedra, edges with four equivalent Cu(1)Se6 octahedra, and edges with eight equivalent Ga(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to six equivalent Se(1) atoms to form GaSe6 octahedra that share corners with two equivalent Cu(1)Se6 octahedra, corners with four equivalent Ga(1)Se6 octahedra, edges with four equivalent Ga(1)Se6 octahedra, and edges with eight equivalent Cu(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent Ga(1) atoms to form a mixture of edge and corner-sharing SeGa3Cu3 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent Ga(1) atoms to form a mixture of edge and corner-sharing SeGa3Cu3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.524
_cell_length_b   6.524
_cell_length_c   6.524
_cell_angle_alpha   132.052
_cell_angle_beta   132.052
_cell_angle_gamma   70.146
_symmetry_Int_Tables_number   1
_cell_volume   150.076
_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
  Ga  Ga0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.750  0.750  0.000  1.0
  Se  Se5  1  0.250  0.250  0.000  1.0
  Se  Se6  1  0.000  0.500  0.500  1.0
  Se  Se7  1  0.500  1.000  0.500  1.0
[/CIF]
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The material structure described by CuGaSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Cu(1) is bonded to six equivalent Se(1) atoms to form CuSe6 octahedra that share corners with two equivalent Ga(1)Se6 octahedra, corners with four equivalent Cu(1)Se6 octahedra, edges with four equivalent Cu(1)Se6 octahedra, and edges with eight equivalent Ga(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to six equivalent Se(1) atoms to form GaSe6 octahedra that share corners with two equivalent Cu(1)Se6 octahedra, corners with four equivalent Ga(1)Se6 octahedra, edges with four equivalent Ga(1)Se6 octahedra, and edges with eight equivalent Cu(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent Ga(1) atoms to form a mixture of edge and corner-sharing SeGa3Cu3 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent Ga(1) atoms to form a mixture of edge and corner-sharing SeGa3Cu3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.524
_cell_length_b   6.524
_cell_length_c   6.524
_cell_angle_alpha   132.052
_cell_angle_beta   132.052
_cell_angle_gamma   70.146
_symmetry_Int_Tables_number   1
_cell_volume   150.076
_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
  Ga  Ga0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.750  0.750  0.000  1.0
  Se  Se5  1  0.250  0.250  0.000  1.0
  Se  Se6  1  0.000  0.500  0.500  1.0
  Se  Se7  1  0.500  1.000  0.500  1.0
[/CIF]
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