The structure described by CuGaTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Cu(1) is bonded to six equivalent Te(1) atoms to form CuTe6 octahedra that share corners with two equivalent Ga(1)Te6 octahedra, corners with four equivalent Cu(1)Te6 octahedra, edges with four equivalent Cu(1)Te6 octahedra, and edges with eight equivalent Ga(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Ga(1) is bonded to six equivalent Te(1) atoms to form GaTe6 octahedra that share corners with two equivalent Cu(1)Te6 octahedra, corners with four equivalent Ga(1)Te6 octahedra, edges with four equivalent Ga(1)Te6 octahedra, and edges with eight equivalent Cu(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. 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 octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_GaCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.987
_cell_length_b   6.987
_cell_length_c   6.987
_cell_angle_alpha   131.641
_cell_angle_beta   131.641
_cell_angle_gamma   70.796
_symmetry_Int_Tables_number   1
_cell_volume   186.612
_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  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Te  Te4  1  0.006  0.506  0.500  1.0
  Te  Te5  1  0.744  0.744  0.000  1.0
  Te  Te6  1  0.494  0.994  0.500  1.0
  Te  Te7  1  0.256  0.256  0.000  1.0
[/CIF]
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The structure described by CuGaTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Cu(1) is bonded to six equivalent Te(1) atoms to form CuTe6 octahedra that share corners with two equivalent Ga(1)Te6 octahedra, corners with four equivalent Cu(1)Te6 octahedra, edges with four equivalent Cu(1)Te6 octahedra, and edges with eight equivalent Ga(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Ga(1) is bonded to six equivalent Te(1) atoms to form GaTe6 octahedra that share corners with two equivalent Cu(1)Te6 octahedra, corners with four equivalent Ga(1)Te6 octahedra, edges with four equivalent Ga(1)Te6 octahedra, and edges with eight equivalent Cu(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. 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 octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_GaCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.987
_cell_length_b   6.987
_cell_length_c   6.987
_cell_angle_alpha   131.641
_cell_angle_beta   131.641
_cell_angle_gamma   70.796
_symmetry_Int_Tables_number   1
_cell_volume   186.612
_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  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Te  Te4  1  0.006  0.506  0.500  1.0
  Te  Te5  1  0.744  0.744  0.000  1.0
  Te  Te6  1  0.494  0.994  0.500  1.0
  Te  Te7  1  0.256  0.256  0.000  1.0
[/CIF]
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