The crystal structure described by CsFe2F6 crystallizes in the tetragonal I4_1/amd space group. Cs(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CsF6 octahedra that share corners with twelve equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-69°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Cs(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-69°. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_CsFe2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.354
_cell_length_b   7.349
_cell_length_c   7.418
_cell_angle_alpha   59.687
_cell_angle_beta   59.713
_cell_angle_gamma   60.597
_symmetry_Int_Tables_number   1
_cell_volume   283.453
_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  0.375  0.375  0.375  1.0
  Cs  Cs1  1  0.625  0.625  0.625  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.930  0.320  0.320  1.0
  F  F7  1  0.320  0.930  0.930  1.0
  F  F8  1  0.320  0.930  0.320  1.0
  F  F9  1  0.930  0.320  0.930  1.0
  F  F10  1  0.318  0.318  0.932  1.0
  F  F11  1  0.932  0.932  0.318  1.0
  F  F12  1  0.070  0.680  0.680  1.0
  F  F13  1  0.680  0.070  0.070  1.0
  F  F14  1  0.680  0.070  0.680  1.0
  F  F15  1  0.070  0.680  0.070  1.0
  F  F16  1  0.682  0.682  0.068  1.0
  F  F17  1  0.068  0.068  0.682  1.0
[/CIF]
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The crystal structure described by CsFe2F6 crystallizes in the tetragonal I4_1/amd space group. Cs(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CsF6 octahedra that share corners with twelve equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-69°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Cs(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-69°. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_CsFe2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.354
_cell_length_b   7.349
_cell_length_c   7.418
_cell_angle_alpha   59.687
_cell_angle_beta   59.713
_cell_angle_gamma   60.597
_symmetry_Int_Tables_number   1
_cell_volume   283.453
_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  0.375  0.375  0.375  1.0
  Cs  Cs1  1  0.625  0.625  0.625  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.930  0.320  0.320  1.0
  F  F7  1  0.320  0.930  0.930  1.0
  F  F8  1  0.320  0.930  0.320  1.0
  F  F9  1  0.930  0.320  0.930  1.0
  F  F10  1  0.318  0.318  0.932  1.0
  F  F11  1  0.932  0.932  0.318  1.0
  F  F12  1  0.070  0.680  0.680  1.0
  F  F13  1  0.680  0.070  0.070  1.0
  F  F14  1  0.680  0.070  0.680  1.0
  F  F15  1  0.070  0.680  0.070  1.0
  F  F16  1  0.682  0.682  0.068  1.0
  F  F17  1  0.068  0.068  0.682  1.0
[/CIF]
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