The compound described by CsScI3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Sc(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Sc(1)I6 octahedra. The corner-sharing octahedral tilt angles are 20°. Sc(1) is bonded to six equivalent I(1) atoms to form ScI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Sc(1)I6 octahedra. I(1) is bonded to four equivalent Cs(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge, corner, and face-sharing ICs4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. is represented by the CIF file [CIF]
data_CsScI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.732
_cell_length_b   8.504
_cell_length_c   8.498
_cell_angle_alpha   120.031
_cell_angle_beta   90.013
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   421.157
_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  0.250  0.667  0.333  1.0
  Cs  Cs1  1  0.750  0.334  0.667  1.0
  Sc  Sc2  1  1.000  1.000  1.000  1.0
  Sc  Sc3  1  0.500  1.000  1.000  1.0
  I  I4  1  0.750  0.833  0.167  1.0
  I  I5  1  0.250  0.167  0.833  1.0
  I  I6  1  0.750  0.334  0.167  1.0
  I  I7  1  0.250  0.666  0.833  1.0
  I  I8  1  0.750  0.833  0.666  1.0
  I  I9  1  0.250  0.167  0.334  1.0
[/CIF]
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The compound described by CsScI3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Sc(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Sc(1)I6 octahedra. The corner-sharing octahedral tilt angles are 20°. Sc(1) is bonded to six equivalent I(1) atoms to form ScI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Sc(1)I6 octahedra. I(1) is bonded to four equivalent Cs(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge, corner, and face-sharing ICs4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. is represented by the CIF file [CIF]
data_CsScI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.732
_cell_length_b   8.504
_cell_length_c   8.498
_cell_angle_alpha   120.031
_cell_angle_beta   90.013
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   421.157
_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  0.250  0.667  0.333  1.0
  Cs  Cs1  1  0.750  0.334  0.667  1.0
  Sc  Sc2  1  1.000  1.000  1.000  1.0
  Sc  Sc3  1  0.500  1.000  1.000  1.0
  I  I4  1  0.750  0.833  0.167  1.0
  I  I5  1  0.250  0.167  0.833  1.0
  I  I6  1  0.750  0.334  0.167  1.0
  I  I7  1  0.250  0.666  0.833  1.0
  I  I8  1  0.750  0.833  0.666  1.0
  I  I9  1  0.250  0.167  0.334  1.0
[/CIF]
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