The material structure described by RbCuCl3 crystallizes in the monoclinic C2/c space group. Rb(1) is bonded in a 10-coordinate geometry to three equivalent Cl(1), three equivalent Cl(2), and four equivalent Cl(3) atoms. There are two inequivalent Cu sites. In the first Cu site, 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. In the second Cu site, Cu(2) 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 L-shaped geometry to three equivalent Rb(1), one Cu(1), and one Cu(2) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to three equivalent Rb(1), one Cu(1), and one Cu(2) atom. In the third Cl site, Cl(3) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_RbCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   7.037
_cell_length_c   12.565
_cell_angle_alpha   90.538
_cell_angle_beta   90.000
_cell_angle_gamma   119.793
_symmetry_Int_Tables_number   1
_cell_volume   536.586
_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
  Rb  Rb0  1  0.685  0.333  0.375  1.0
  Rb  Rb1  1  0.352  0.667  0.125  1.0
  Rb  Rb2  1  0.315  0.667  0.625  1.0
  Rb  Rb3  1  0.648  0.333  0.875  1.0
  Cu  Cu4  1  0.045  0.000  0.250  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.955  0.000  0.750  1.0
  Cl  Cl8  1  0.123  0.858  0.862  1.0
  Cl  Cl9  1  0.735  0.858  0.362  1.0
  Cl  Cl10  1  0.853  0.674  0.089  1.0
  Cl  Cl11  1  0.265  0.142  0.638  1.0
  Cl  Cl12  1  0.812  0.173  0.650  1.0
  Cl  Cl13  1  0.821  0.674  0.589  1.0
  Cl  Cl14  1  0.188  0.827  0.350  1.0
  Cl  Cl15  1  0.361  0.173  0.150  1.0
  Cl  Cl16  1  0.639  0.827  0.850  1.0
  Cl  Cl17  1  0.877  0.142  0.138  1.0
  Cl  Cl18  1  0.147  0.326  0.911  1.0
  Cl  Cl19  1  0.179  0.326  0.411  1.0
[/CIF]
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The material structure described by RbCuCl3 crystallizes in the monoclinic C2/c space group. Rb(1) is bonded in a 10-coordinate geometry to three equivalent Cl(1), three equivalent Cl(2), and four equivalent Cl(3) atoms. There are two inequivalent Cu sites. In the first Cu site, 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. In the second Cu site, Cu(2) 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 L-shaped geometry to three equivalent Rb(1), one Cu(1), and one Cu(2) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to three equivalent Rb(1), one Cu(1), and one Cu(2) atom. In the third Cl site, Cl(3) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_RbCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   7.037
_cell_length_c   12.565
_cell_angle_alpha   90.538
_cell_angle_beta   90.000
_cell_angle_gamma   119.793
_symmetry_Int_Tables_number   1
_cell_volume   536.586
_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
  Rb  Rb0  1  0.685  0.333  0.375  1.0
  Rb  Rb1  1  0.352  0.667  0.125  1.0
  Rb  Rb2  1  0.315  0.667  0.625  1.0
  Rb  Rb3  1  0.648  0.333  0.875  1.0
  Cu  Cu4  1  0.045  0.000  0.250  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.955  0.000  0.750  1.0
  Cl  Cl8  1  0.123  0.858  0.862  1.0
  Cl  Cl9  1  0.735  0.858  0.362  1.0
  Cl  Cl10  1  0.853  0.674  0.089  1.0
  Cl  Cl11  1  0.265  0.142  0.638  1.0
  Cl  Cl12  1  0.812  0.173  0.650  1.0
  Cl  Cl13  1  0.821  0.674  0.589  1.0
  Cl  Cl14  1  0.188  0.827  0.350  1.0
  Cl  Cl15  1  0.361  0.173  0.150  1.0
  Cl  Cl16  1  0.639  0.827  0.850  1.0
  Cl  Cl17  1  0.877  0.142  0.138  1.0
  Cl  Cl18  1  0.147  0.326  0.911  1.0
  Cl  Cl19  1  0.179  0.326  0.411  1.0
[/CIF]
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