The structure described by CuGaBr3 crystallizes in the tetragonal I4/mcm space group. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Br(2) atoms. Ga(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing GaBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to two equivalent Ga(1) atoms. In the second Br site, Br(2) is bonded to two equivalent Cu(1) and two equivalent Ga(1) atoms to form a mixture of edge and corner-sharing BrGa2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_GaCuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   7.241
_cell_length_c   7.241
_cell_angle_alpha   116.286
_cell_angle_beta   116.286
_cell_angle_gamma   96.563
_symmetry_Int_Tables_number   1
_cell_volume   281.485
_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  0.500  0.500  0.000  1.0
  Ga  Ga1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  Br  Br4  1  0.750  0.750  0.000  1.0
  Br  Br5  1  0.250  0.250  0.000  1.0
  Br  Br6  1  0.152  0.652  0.805  1.0
  Br  Br7  1  0.848  0.348  0.195  1.0
  Br  Br8  1  0.652  0.848  0.500  1.0
  Br  Br9  1  0.348  0.152  0.500  1.0
[/CIF]
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The structure described by CuGaBr3 crystallizes in the tetragonal I4/mcm space group. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Br(2) atoms. Ga(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing GaBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to two equivalent Ga(1) atoms. In the second Br site, Br(2) is bonded to two equivalent Cu(1) and two equivalent Ga(1) atoms to form a mixture of edge and corner-sharing BrGa2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_GaCuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   7.241
_cell_length_c   7.241
_cell_angle_alpha   116.286
_cell_angle_beta   116.286
_cell_angle_gamma   96.563
_symmetry_Int_Tables_number   1
_cell_volume   281.485
_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  0.500  0.500  0.000  1.0
  Ga  Ga1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  Br  Br4  1  0.750  0.750  0.000  1.0
  Br  Br5  1  0.250  0.250  0.000  1.0
  Br  Br6  1  0.152  0.652  0.805  1.0
  Br  Br7  1  0.848  0.348  0.195  1.0
  Br  Br8  1  0.652  0.848  0.500  1.0
  Br  Br9  1  0.348  0.152  0.500  1.0
[/CIF]
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