The compound described by IrCl3 is Aluminum trichloride-like structured and crystallizes in the monoclinic C2/c space group. Ir(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form edge-sharing IrCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Ir(1) atoms. In the second Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent Ir(1) atoms. In the third Cl site, Cl(2) is bonded in an L-shaped geometry to two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_IrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.106
_cell_length_b   6.106
_cell_length_c   11.078
_cell_angle_alpha   100.711
_cell_angle_beta   100.711
_cell_angle_gamma   108.586
_symmetry_Int_Tables_number   1
_cell_volume   371.070
_cell_formula_units_Z   4
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
  Ir  Ir0  1  0.791  0.042  0.083  1.0
  Ir  Ir1  1  0.209  0.958  0.917  1.0
  Ir  Ir2  1  0.042  0.791  0.583  1.0
  Ir  Ir3  1  0.958  0.209  0.417  1.0
  Cl  Cl4  1  0.653  0.904  0.251  1.0
  Cl  Cl5  1  0.814  0.040  0.575  1.0
  Cl  Cl6  1  0.186  0.960  0.425  1.0
  Cl  Cl7  1  0.261  0.535  0.574  1.0
  Cl  Cl8  1  0.040  0.814  0.075  1.0
  Cl  Cl9  1  0.096  0.347  0.249  1.0
  Cl  Cl10  1  0.347  0.096  0.749  1.0
  Cl  Cl11  1  0.904  0.653  0.751  1.0
  Cl  Cl12  1  0.960  0.186  0.925  1.0
  Cl  Cl13  1  0.739  0.465  0.426  1.0
  Cl  Cl14  1  0.535  0.261  0.074  1.0
  Cl  Cl15  1  0.465  0.739  0.926  1.0
[/CIF]
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The compound described by IrCl3 is Aluminum trichloride-like structured and crystallizes in the monoclinic C2/c space group. Ir(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form edge-sharing IrCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Ir(1) atoms. In the second Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent Ir(1) atoms. In the third Cl site, Cl(2) is bonded in an L-shaped geometry to two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_IrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.106
_cell_length_b   6.106
_cell_length_c   11.078
_cell_angle_alpha   100.711
_cell_angle_beta   100.711
_cell_angle_gamma   108.586
_symmetry_Int_Tables_number   1
_cell_volume   371.070
_cell_formula_units_Z   4
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
  Ir  Ir0  1  0.791  0.042  0.083  1.0
  Ir  Ir1  1  0.209  0.958  0.917  1.0
  Ir  Ir2  1  0.042  0.791  0.583  1.0
  Ir  Ir3  1  0.958  0.209  0.417  1.0
  Cl  Cl4  1  0.653  0.904  0.251  1.0
  Cl  Cl5  1  0.814  0.040  0.575  1.0
  Cl  Cl6  1  0.186  0.960  0.425  1.0
  Cl  Cl7  1  0.261  0.535  0.574  1.0
  Cl  Cl8  1  0.040  0.814  0.075  1.0
  Cl  Cl9  1  0.096  0.347  0.249  1.0
  Cl  Cl10  1  0.347  0.096  0.749  1.0
  Cl  Cl11  1  0.904  0.653  0.751  1.0
  Cl  Cl12  1  0.960  0.186  0.925  1.0
  Cl  Cl13  1  0.739  0.465  0.426  1.0
  Cl  Cl14  1  0.535  0.261  0.074  1.0
  Cl  Cl15  1  0.465  0.739  0.926  1.0
[/CIF]
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