The material structure described by CsFeCl3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Fe(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Fe(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. Fe(1) is bonded to six equivalent Cl(1) atoms to form FeCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Fe(1)Cl6 octahedra. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-77°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   7.500
_cell_length_c   7.500
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.914
_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  0.667  1.0
  Cs  Cs1  1  0.750  0.333  0.333  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Cl  Cl4  1  0.750  0.845  0.845  1.0
  Cl  Cl5  1  0.250  0.691  0.155  1.0
  Cl  Cl6  1  0.250  0.155  0.691  1.0
  Cl  Cl7  1  0.750  0.845  0.309  1.0
  Cl  Cl8  1  0.750  0.309  0.845  1.0
  Cl  Cl9  1  0.250  0.155  0.155  1.0
[/CIF]
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The material structure described by CsFeCl3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Fe(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Fe(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. Fe(1) is bonded to six equivalent Cl(1) atoms to form FeCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Fe(1)Cl6 octahedra. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-77°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   7.500
_cell_length_c   7.500
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.914
_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  0.667  1.0
  Cs  Cs1  1  0.750  0.333  0.333  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Cl  Cl4  1  0.750  0.845  0.845  1.0
  Cl  Cl5  1  0.250  0.691  0.155  1.0
  Cl  Cl6  1  0.250  0.155  0.691  1.0
  Cl  Cl7  1  0.750  0.845  0.309  1.0
  Cl  Cl8  1  0.750  0.309  0.845  1.0
  Cl  Cl9  1  0.250  0.155  0.155  1.0
[/CIF]
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