The material described by CsMnI3 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 Mn(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Mn(1)I6 octahedra. The corner-sharing octahedral tilt angles are 18°. Mn(1) is bonded to six equivalent I(1) atoms to form MnI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Mn(1)I6 octahedra. I(1) is bonded to four equivalent Cs(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing ICs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. is represented by the CIF card [CIF]
data_CsMnI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.278
_cell_length_b   8.278
_cell_length_c   6.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   415.063
_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  0.333  0.667  0.750  1.0
  Cs  Cs1  1  0.667  0.333  0.250  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  I  I4  1  0.163  0.325  0.250  1.0
  I  I5  1  0.837  0.163  0.750  1.0
  I  I6  1  0.325  0.163  0.750  1.0
  I  I7  1  0.675  0.837  0.250  1.0
  I  I8  1  0.163  0.837  0.250  1.0
  I  I9  1  0.837  0.675  0.750  1.0
[/CIF]
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The material described by CsMnI3 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 Mn(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Mn(1)I6 octahedra. The corner-sharing octahedral tilt angles are 18°. Mn(1) is bonded to six equivalent I(1) atoms to form MnI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Mn(1)I6 octahedra. I(1) is bonded to four equivalent Cs(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing ICs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. is represented by the CIF card [CIF]
data_CsMnI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.278
_cell_length_b   8.278
_cell_length_c   6.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   415.063
_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  0.333  0.667  0.750  1.0
  Cs  Cs1  1  0.667  0.333  0.250  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  I  I4  1  0.163  0.325  0.250  1.0
  I  I5  1  0.837  0.163  0.750  1.0
  I  I6  1  0.325  0.163  0.750  1.0
  I  I7  1  0.675  0.837  0.250  1.0
  I  I8  1  0.163  0.837  0.250  1.0
  I  I9  1  0.837  0.675  0.750  1.0
[/CIF]
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