The compound described by Rb4TmI6 crystallizes in the trigonal R-3c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to eight equivalent I(1) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to six equivalent I(1) atoms. Tm(1) is bonded in an octahedral geometry to six equivalent I(1) atoms. I(1) is bonded to one Rb(2), four equivalent Rb(1), and one Tm(1) atom to form a mixture of distorted edge, corner, and face-sharing IRb5Tm octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF card [CIF]
data_Rb4TmI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.044
_cell_length_b   10.044
_cell_length_c   10.044
_cell_angle_alpha   90.629
_cell_angle_beta   90.629
_cell_angle_gamma   90.629
_symmetry_Int_Tables_number   1
_cell_volume   1013.207
_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  0.872  0.250  0.628  1.0
  Rb  Rb1  1  0.372  0.128  0.750  1.0
  Rb  Rb2  1  0.750  0.372  0.128  1.0
  Rb  Rb3  1  0.128  0.750  0.372  1.0
  Rb  Rb4  1  0.250  0.250  0.250  1.0
  Rb  Rb5  1  0.628  0.872  0.250  1.0
  Rb  Rb6  1  0.250  0.628  0.872  1.0
  Rb  Rb7  1  0.750  0.750  0.750  1.0
  Tm  Tm8  1  0.500  0.500  0.500  1.0
  Tm  Tm9  1  0.000  0.000  0.000  1.0
  I  I10  1  0.707  0.059  0.934  1.0
  I  I11  1  0.293  0.941  0.066  1.0
  I  I12  1  0.567  0.442  0.793  1.0
  I  I13  1  0.066  0.293  0.941  1.0
  I  I14  1  0.207  0.433  0.558  1.0
  I  I15  1  0.793  0.567  0.442  1.0
  I  I16  1  0.059  0.934  0.707  1.0
  I  I17  1  0.433  0.558  0.207  1.0
  I  I18  1  0.558  0.207  0.433  1.0
  I  I19  1  0.442  0.793  0.567  1.0
  I  I20  1  0.934  0.707  0.059  1.0
  I  I21  1  0.941  0.066  0.293  1.0
[/CIF]
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The compound described by Rb4TmI6 crystallizes in the trigonal R-3c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to eight equivalent I(1) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to six equivalent I(1) atoms. Tm(1) is bonded in an octahedral geometry to six equivalent I(1) atoms. I(1) is bonded to one Rb(2), four equivalent Rb(1), and one Tm(1) atom to form a mixture of distorted edge, corner, and face-sharing IRb5Tm octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF card [CIF]
data_Rb4TmI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.044
_cell_length_b   10.044
_cell_length_c   10.044
_cell_angle_alpha   90.629
_cell_angle_beta   90.629
_cell_angle_gamma   90.629
_symmetry_Int_Tables_number   1
_cell_volume   1013.207
_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  0.872  0.250  0.628  1.0
  Rb  Rb1  1  0.372  0.128  0.750  1.0
  Rb  Rb2  1  0.750  0.372  0.128  1.0
  Rb  Rb3  1  0.128  0.750  0.372  1.0
  Rb  Rb4  1  0.250  0.250  0.250  1.0
  Rb  Rb5  1  0.628  0.872  0.250  1.0
  Rb  Rb6  1  0.250  0.628  0.872  1.0
  Rb  Rb7  1  0.750  0.750  0.750  1.0
  Tm  Tm8  1  0.500  0.500  0.500  1.0
  Tm  Tm9  1  0.000  0.000  0.000  1.0
  I  I10  1  0.707  0.059  0.934  1.0
  I  I11  1  0.293  0.941  0.066  1.0
  I  I12  1  0.567  0.442  0.793  1.0
  I  I13  1  0.066  0.293  0.941  1.0
  I  I14  1  0.207  0.433  0.558  1.0
  I  I15  1  0.793  0.567  0.442  1.0
  I  I16  1  0.059  0.934  0.707  1.0
  I  I17  1  0.433  0.558  0.207  1.0
  I  I18  1  0.558  0.207  0.433  1.0
  I  I19  1  0.442  0.793  0.567  1.0
  I  I20  1  0.934  0.707  0.059  1.0
  I  I21  1  0.941  0.066  0.293  1.0
[/CIF]
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