The material described by CsTiI3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded to four equivalent I(1) and eight equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Ti(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Ti(1)I6 octahedra. The corner-sharing octahedral tilt angles are 18°. Ti(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form TiI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Ti(1)I6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Cs(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing ICs4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the second I site, I(2) is bonded to four equivalent Cs(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing ICs4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. is represented by the CIF card [CIF]
data_CsTiI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.269
_cell_length_b   8.269
_cell_length_c   6.999
_cell_angle_alpha   89.997
_cell_angle_beta   90.005
_cell_angle_gamma   120.079
_symmetry_Int_Tables_number   1
_cell_volume   414.139
_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  0.666  0.334  0.250  1.0
  Cs  Cs1  1  0.334  0.666  0.750  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  I  I4  1  0.837  0.163  0.750  1.0
  I  I5  1  0.675  0.837  0.250  1.0
  I  I6  1  0.163  0.837  0.250  1.0
  I  I7  1  0.325  0.163  0.750  1.0
  I  I8  1  0.837  0.675  0.750  1.0
  I  I9  1  0.163  0.325  0.250  1.0
[/CIF]
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The material described by CsTiI3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded to four equivalent I(1) and eight equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Ti(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Ti(1)I6 octahedra. The corner-sharing octahedral tilt angles are 18°. Ti(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form TiI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Ti(1)I6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Cs(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing ICs4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the second I site, I(2) is bonded to four equivalent Cs(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing ICs4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. is represented by the CIF card [CIF]
data_CsTiI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.269
_cell_length_b   8.269
_cell_length_c   6.999
_cell_angle_alpha   89.997
_cell_angle_beta   90.005
_cell_angle_gamma   120.079
_symmetry_Int_Tables_number   1
_cell_volume   414.139
_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  0.666  0.334  0.250  1.0
  Cs  Cs1  1  0.334  0.666  0.750  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  I  I4  1  0.837  0.163  0.750  1.0
  I  I5  1  0.675  0.837  0.250  1.0
  I  I6  1  0.163  0.837  0.250  1.0
  I  I7  1  0.325  0.163  0.750  1.0
  I  I8  1  0.837  0.675  0.750  1.0
  I  I9  1  0.163  0.325  0.250  1.0
[/CIF]
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