The compound described by Cs2NaFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Fe(1)F6 octahedra. Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Na(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Cs2NaFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.127
_cell_length_b   6.127
_cell_length_c   6.127
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   162.620
_cell_formula_units_Z   1
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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.226  0.774  0.774  1.0
  F  F5  1  0.226  0.774  0.226  1.0
  F  F6  1  0.774  0.226  0.774  1.0
  F  F7  1  0.226  0.226  0.774  1.0
  F  F8  1  0.774  0.226  0.226  1.0
  F  F9  1  0.774  0.774  0.226  1.0
[/CIF]
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The compound described by Cs2NaFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Fe(1)F6 octahedra. Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Na(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Cs2NaFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.127
_cell_length_b   6.127
_cell_length_c   6.127
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   162.620
_cell_formula_units_Z   1
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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.226  0.774  0.774  1.0
  F  F5  1  0.226  0.774  0.226  1.0
  F  F6  1  0.774  0.226  0.774  1.0
  F  F7  1  0.226  0.226  0.774  1.0
  F  F8  1  0.774  0.226  0.226  1.0
  F  F9  1  0.774  0.774  0.226  1.0
[/CIF]
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