The crystal structure described by RbCuCl3 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, and faces with eight equivalent Cu(1)Cl6 octahedra. Cu(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.936
_cell_length_b   6.936
_cell_length_c   6.936
_cell_angle_alpha   117.610
_cell_angle_beta   117.610
_cell_angle_gamma   94.192
_symmetry_Int_Tables_number   1
_cell_volume   243.801
_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
  Rb  Rb0  1  0.750  0.750  0.000  1.0
  Rb  Rb1  1  0.250  0.250  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cl  Cl4  1  0.282  0.782  0.065  1.0
  Cl  Cl5  1  0.782  0.718  0.500  1.0
  Cl  Cl6  1  0.218  0.282  0.500  1.0
  Cl  Cl7  1  0.718  0.218  0.935  1.0
  Cl  Cl8  1  0.750  0.250  0.500  1.0
  Cl  Cl9  1  0.250  0.750  0.500  1.0
[/CIF]
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The crystal structure described by RbCuCl3 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, and faces with eight equivalent Cu(1)Cl6 octahedra. Cu(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.936
_cell_length_b   6.936
_cell_length_c   6.936
_cell_angle_alpha   117.610
_cell_angle_beta   117.610
_cell_angle_gamma   94.192
_symmetry_Int_Tables_number   1
_cell_volume   243.801
_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
  Rb  Rb0  1  0.750  0.750  0.000  1.0
  Rb  Rb1  1  0.250  0.250  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cl  Cl4  1  0.282  0.782  0.065  1.0
  Cl  Cl5  1  0.782  0.718  0.500  1.0
  Cl  Cl6  1  0.218  0.282  0.500  1.0
  Cl  Cl7  1  0.718  0.218  0.935  1.0
  Cl  Cl8  1  0.750  0.250  0.500  1.0
  Cl  Cl9  1  0.250  0.750  0.500  1.0
[/CIF]
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