The compound described by CsCuCl3 crystallizes in the monoclinic Cc space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2), three equivalent Cl(1), and three equivalent Cl(3) atoms. Cu(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted face-sharing CuCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(1) and two equivalent Cu(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.447
_cell_length_b   7.273
_cell_length_c   6.480
_cell_angle_alpha   89.079
_cell_angle_beta   91.927
_cell_angle_gamma   120.784
_symmetry_Int_Tables_number   1
_cell_volume   301.325
_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
  Cs  Cs0  1  0.660  0.320  0.272  1.0
  Cs  Cs1  1  0.340  0.680  0.772  1.0
  Cu  Cu2  1  0.000  0.000  0.021  1.0
  Cu  Cu3  1  1.000  1.000  0.521  1.0
  Cl  Cl4  1  0.852  0.167  0.841  1.0
  Cl  Cl5  1  0.137  0.273  0.271  1.0
  Cl  Cl6  1  0.685  0.833  0.341  1.0
  Cl  Cl7  1  0.148  0.833  0.201  1.0
  Cl  Cl8  1  0.863  0.727  0.770  1.0
  Cl  Cl9  1  0.315  0.167  0.701  1.0
[/CIF]
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The compound described by CsCuCl3 crystallizes in the monoclinic Cc space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2), three equivalent Cl(1), and three equivalent Cl(3) atoms. Cu(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted face-sharing CuCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(1) and two equivalent Cu(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.447
_cell_length_b   7.273
_cell_length_c   6.480
_cell_angle_alpha   89.079
_cell_angle_beta   91.927
_cell_angle_gamma   120.784
_symmetry_Int_Tables_number   1
_cell_volume   301.325
_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
  Cs  Cs0  1  0.660  0.320  0.272  1.0
  Cs  Cs1  1  0.340  0.680  0.772  1.0
  Cu  Cu2  1  0.000  0.000  0.021  1.0
  Cu  Cu3  1  1.000  1.000  0.521  1.0
  Cl  Cl4  1  0.852  0.167  0.841  1.0
  Cl  Cl5  1  0.137  0.273  0.271  1.0
  Cl  Cl6  1  0.685  0.833  0.341  1.0
  Cl  Cl7  1  0.148  0.833  0.201  1.0
  Cl  Cl8  1  0.863  0.727  0.770  1.0
  Cl  Cl9  1  0.315  0.167  0.701  1.0
[/CIF]
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