The material described by CsVI3 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 V(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent V(1)I6 octahedra. The corner-sharing octahedral tilt angles are 17°. V(1) is bonded to six equivalent I(1) atoms to form VI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent V(1)I6 octahedra. I(1) is bonded to four equivalent Cs(1) and two equivalent V(1) atoms to form a mixture of distorted edge, face, and corner-sharing ICs4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. is represented by the CIF card [CIF]
data_CsVI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.231
_cell_length_b   8.231
_cell_length_c   6.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.986
_symmetry_Int_Tables_number   1
_cell_volume   407.906
_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  0.667  0.333  0.750  1.0
  Cs  Cs1  1  0.333  0.667  0.250  1.0
  V  V2  1  1.000  1.000  0.500  1.0
  V  V3  1  1.000  1.000  0.000  1.0
  I  I4  1  0.680  0.840  0.750  1.0
  I  I5  1  0.840  0.160  0.250  1.0
  I  I6  1  0.160  0.840  0.750  1.0
  I  I7  1  0.320  0.160  0.250  1.0
  I  I8  1  0.840  0.680  0.250  1.0
  I  I9  1  0.160  0.320  0.750  1.0
[/CIF]
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The material described by CsVI3 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 V(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent V(1)I6 octahedra. The corner-sharing octahedral tilt angles are 17°. V(1) is bonded to six equivalent I(1) atoms to form VI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent V(1)I6 octahedra. I(1) is bonded to four equivalent Cs(1) and two equivalent V(1) atoms to form a mixture of distorted edge, face, and corner-sharing ICs4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. is represented by the CIF card [CIF]
data_CsVI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.231
_cell_length_b   8.231
_cell_length_c   6.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.986
_symmetry_Int_Tables_number   1
_cell_volume   407.906
_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  0.667  0.333  0.750  1.0
  Cs  Cs1  1  0.333  0.667  0.250  1.0
  V  V2  1  1.000  1.000  0.500  1.0
  V  V3  1  1.000  1.000  0.000  1.0
  I  I4  1  0.680  0.840  0.750  1.0
  I  I5  1  0.840  0.160  0.250  1.0
  I  I6  1  0.160  0.840  0.750  1.0
  I  I7  1  0.320  0.160  0.250  1.0
  I  I8  1  0.840  0.680  0.250  1.0
  I  I9  1  0.160  0.320  0.750  1.0
[/CIF]
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