The material described by CuGaTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Cu(1) is bonded to six equivalent Te(1) atoms to form CuTe6 octahedra that share corners with six equivalent Ga(1)Te6 octahedra, edges with six equivalent Cu(1)Te6 octahedra, and edges with six equivalent Ga(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ga(1) is bonded to six equivalent Te(1) atoms to form GaTe6 octahedra that share corners with six equivalent Cu(1)Te6 octahedra, edges with six equivalent Cu(1)Te6 octahedra, and edges with six equivalent Ga(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. Te(1) is bonded to three equivalent Cu(1) and three equivalent Ga(1) atoms to form a mixture of corner and edge-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_GaCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.971
_cell_length_b   6.971
_cell_length_c   6.971
_cell_angle_alpha   33.720
_cell_angle_beta   33.720
_cell_angle_gamma   33.720
_symmetry_Int_Tables_number   1
_cell_volume   93.031
_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
  Ga  Ga0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Te  Te2  1  0.256  0.256  0.256  1.0
  Te  Te3  1  0.744  0.744  0.744  1.0
[/CIF]
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The material described by CuGaTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Cu(1) is bonded to six equivalent Te(1) atoms to form CuTe6 octahedra that share corners with six equivalent Ga(1)Te6 octahedra, edges with six equivalent Cu(1)Te6 octahedra, and edges with six equivalent Ga(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ga(1) is bonded to six equivalent Te(1) atoms to form GaTe6 octahedra that share corners with six equivalent Cu(1)Te6 octahedra, edges with six equivalent Cu(1)Te6 octahedra, and edges with six equivalent Ga(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. Te(1) is bonded to three equivalent Cu(1) and three equivalent Ga(1) atoms to form a mixture of corner and edge-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_GaCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.971
_cell_length_b   6.971
_cell_length_c   6.971
_cell_angle_alpha   33.720
_cell_angle_beta   33.720
_cell_angle_gamma   33.720
_symmetry_Int_Tables_number   1
_cell_volume   93.031
_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
  Ga  Ga0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Te  Te2  1  0.256  0.256  0.256  1.0
  Te  Te3  1  0.744  0.744  0.744  1.0
[/CIF]
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