The compound described by RbTiI3 crystallizes in the hexagonal P6_3cm space group. Rb(1) is bonded in a distorted q6 geometry to three equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent I(2) atoms to form face-sharing TiI6 octahedra. In the second Ti site, Ti(2) is bonded to six equivalent I(1) atoms to form face-sharing TiI6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Rb(1) and two equivalent Ti(2) atoms to form a mixture of distorted edge, corner, and face-sharing IRb3Ti2 square pyramids. In the second I site, I(2) is bonded to three equivalent Rb(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing IRb3Ti2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbTiI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.137
_cell_length_b   14.137
_cell_length_c   7.010
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1213.179
_cell_formula_units_Z   6
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  0.670  0.670  0.786  1.0
  Rb  Rb1  1  0.000  0.670  0.286  1.0
  Rb  Rb2  1  0.670  0.000  0.286  1.0
  Rb  Rb3  1  0.330  0.000  0.786  1.0
  Rb  Rb4  1  0.000  0.330  0.786  1.0
  Rb  Rb5  1  0.330  0.330  0.286  1.0
  Ti  Ti6  1  0.667  0.333  0.087  1.0
  Ti  Ti7  1  0.333  0.667  0.587  1.0
  Ti  Ti8  1  0.667  0.333  0.587  1.0
  Ti  Ti9  1  0.333  0.667  0.087  1.0
  Ti  Ti10  1  0.000  0.000  0.494  1.0
  Ti  Ti11  1  0.000  0.000  0.994  1.0
  I  I12  1  0.163  0.000  0.243  1.0
  I  I13  1  0.163  0.163  0.743  1.0
  I  I14  1  0.000  0.837  0.743  1.0
  I  I15  1  0.000  0.163  0.243  1.0
  I  I16  1  0.837  0.837  0.243  1.0
  I  I17  1  0.837  0.000  0.743  1.0
  I  I18  1  0.504  0.171  0.337  1.0
  I  I19  1  0.333  0.504  0.837  1.0
  I  I20  1  0.171  0.667  0.837  1.0
  I  I21  1  0.829  0.333  0.337  1.0
  I  I22  1  0.667  0.496  0.337  1.0
  I  I23  1  0.496  0.829  0.837  1.0
  I  I24  1  0.667  0.171  0.837  1.0
  I  I25  1  0.504  0.333  0.837  1.0
  I  I26  1  0.829  0.496  0.837  1.0
  I  I27  1  0.171  0.504  0.337  1.0
  I  I28  1  0.333  0.829  0.337  1.0
  I  I29  1  0.496  0.667  0.337  1.0
[/CIF]
.
The compound described by RbTiI3 crystallizes in the hexagonal P6_3cm space group. Rb(1) is bonded in a distorted q6 geometry to three equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent I(2) atoms to form face-sharing TiI6 octahedra. In the second Ti site, Ti(2) is bonded to six equivalent I(1) atoms to form face-sharing TiI6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Rb(1) and two equivalent Ti(2) atoms to form a mixture of distorted edge, corner, and face-sharing IRb3Ti2 square pyramids. In the second I site, I(2) is bonded to three equivalent Rb(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing IRb3Ti2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbTiI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.137
_cell_length_b   14.137
_cell_length_c   7.010
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1213.179
_cell_formula_units_Z   6
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  0.670  0.670  0.786  1.0
  Rb  Rb1  1  0.000  0.670  0.286  1.0
  Rb  Rb2  1  0.670  0.000  0.286  1.0
  Rb  Rb3  1  0.330  0.000  0.786  1.0
  Rb  Rb4  1  0.000  0.330  0.786  1.0
  Rb  Rb5  1  0.330  0.330  0.286  1.0
  Ti  Ti6  1  0.667  0.333  0.087  1.0
  Ti  Ti7  1  0.333  0.667  0.587  1.0
  Ti  Ti8  1  0.667  0.333  0.587  1.0
  Ti  Ti9  1  0.333  0.667  0.087  1.0
  Ti  Ti10  1  0.000  0.000  0.494  1.0
  Ti  Ti11  1  0.000  0.000  0.994  1.0
  I  I12  1  0.163  0.000  0.243  1.0
  I  I13  1  0.163  0.163  0.743  1.0
  I  I14  1  0.000  0.837  0.743  1.0
  I  I15  1  0.000  0.163  0.243  1.0
  I  I16  1  0.837  0.837  0.243  1.0
  I  I17  1  0.837  0.000  0.743  1.0
  I  I18  1  0.504  0.171  0.337  1.0
  I  I19  1  0.333  0.504  0.837  1.0
  I  I20  1  0.171  0.667  0.837  1.0
  I  I21  1  0.829  0.333  0.337  1.0
  I  I22  1  0.667  0.496  0.337  1.0
  I  I23  1  0.496  0.829  0.837  1.0
  I  I24  1  0.667  0.171  0.837  1.0
  I  I25  1  0.504  0.333  0.837  1.0
  I  I26  1  0.829  0.496  0.837  1.0
  I  I27  1  0.171  0.504  0.337  1.0
  I  I28  1  0.333  0.829  0.337  1.0
  I  I29  1  0.496  0.667  0.337  1.0
[/CIF]
.