The material described by Cs3GaI6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve equivalent I(1) atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Cs(2)I6 octahedra, and faces with four equivalent Ga(1)I6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent I(1) atoms to form CsI6 octahedra that share corners with six equivalent Ga(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to six equivalent I(1) atoms to form GaI6 octahedra that share corners with six equivalent Cs(2)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to one Cs(2), four equivalent Cs(1), and one Ga(1) atom. is represented by the CIF file [CIF]
data_Cs3GaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.100
_cell_length_b   9.100
_cell_length_c   9.100
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   532.903
_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
  Cs  Cs0  1  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Cs  Cs2  1  0.500  0.500  0.500  1.0
  Ga  Ga3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.781  0.219  0.219  1.0
  I  I5  1  0.219  0.219  0.781  1.0
  I  I6  1  0.219  0.781  0.781  1.0
  I  I7  1  0.219  0.781  0.219  1.0
  I  I8  1  0.781  0.219  0.781  1.0
  I  I9  1  0.781  0.781  0.219  1.0
[/CIF]
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The material described by Cs3GaI6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve equivalent I(1) atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Cs(2)I6 octahedra, and faces with four equivalent Ga(1)I6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent I(1) atoms to form CsI6 octahedra that share corners with six equivalent Ga(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to six equivalent I(1) atoms to form GaI6 octahedra that share corners with six equivalent Cs(2)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to one Cs(2), four equivalent Cs(1), and one Ga(1) atom. is represented by the CIF file [CIF]
data_Cs3GaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.100
_cell_length_b   9.100
_cell_length_c   9.100
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   532.903
_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
  Cs  Cs0  1  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Cs  Cs2  1  0.500  0.500  0.500  1.0
  Ga  Ga3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.781  0.219  0.219  1.0
  I  I5  1  0.219  0.219  0.781  1.0
  I  I6  1  0.219  0.781  0.781  1.0
  I  I7  1  0.219  0.781  0.219  1.0
  I  I8  1  0.781  0.219  0.781  1.0
  I  I9  1  0.781  0.781  0.219  1.0
[/CIF]
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