The compound described by Cs2NaFeF6 crystallizes in the trigonal R-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent F(2) and nine equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Na(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra,  a faceface with one Fe(1)F6 octahedra, faces with three equivalent Na(1)F6 octahedra, and faces with three equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Cs site, Cs(2) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Fe(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Fe(1)F6 octahedra, and faces with four equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 12°. Na(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted NaF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Fe(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, and  a faceface with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Na(1)F6 octahedra, faces with two equivalent Cs(1)F12 cuboctahedra, and faces with six equivalent Cs(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. In the second Fe site, Fe(2) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Cs(2)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Na(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one Na(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one Cs(1), three equivalent Cs(2), 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   10.985
_cell_length_b   10.985
_cell_length_c   10.985
_cell_angle_alpha   33.719
_cell_angle_beta   33.719
_cell_angle_gamma   33.719
_symmetry_Int_Tables_number   1
_cell_volume   363.890
_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  0.128  0.128  0.128  1.0
  Cs  Cs1  1  0.872  0.872  0.872  1.0
  Cs  Cs2  1  0.282  0.282  0.282  1.0
  Cs  Cs3  1  0.718  0.718  0.718  1.0
  Na  Na4  1  0.403  0.403  0.403  1.0
  Na  Na5  1  0.597  0.597  0.597  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.177  0.604  0.604  1.0
  F  F9  1  0.604  0.604  0.177  1.0
  F  F10  1  0.604  0.177  0.604  1.0
  F  F11  1  0.396  0.823  0.396  1.0
  F  F12  1  0.823  0.396  0.396  1.0
  F  F13  1  0.396  0.396  0.823  1.0
  F  F14  1  0.259  0.816  0.816  1.0
  F  F15  1  0.816  0.816  0.259  1.0
  F  F16  1  0.816  0.259  0.816  1.0
  F  F17  1  0.184  0.741  0.184  1.0
  F  F18  1  0.741  0.184  0.184  1.0
  F  F19  1  0.184  0.184  0.741  1.0
[/CIF]
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The compound described by Cs2NaFeF6 crystallizes in the trigonal R-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent F(2) and nine equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Na(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra,  a faceface with one Fe(1)F6 octahedra, faces with three equivalent Na(1)F6 octahedra, and faces with three equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Cs site, Cs(2) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Fe(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Fe(1)F6 octahedra, and faces with four equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 12°. Na(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted NaF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Fe(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, and  a faceface with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Na(1)F6 octahedra, faces with two equivalent Cs(1)F12 cuboctahedra, and faces with six equivalent Cs(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. In the second Fe site, Fe(2) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Cs(2)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Na(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one Na(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one Cs(1), three equivalent Cs(2), 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   10.985
_cell_length_b   10.985
_cell_length_c   10.985
_cell_angle_alpha   33.719
_cell_angle_beta   33.719
_cell_angle_gamma   33.719
_symmetry_Int_Tables_number   1
_cell_volume   363.890
_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  0.128  0.128  0.128  1.0
  Cs  Cs1  1  0.872  0.872  0.872  1.0
  Cs  Cs2  1  0.282  0.282  0.282  1.0
  Cs  Cs3  1  0.718  0.718  0.718  1.0
  Na  Na4  1  0.403  0.403  0.403  1.0
  Na  Na5  1  0.597  0.597  0.597  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.177  0.604  0.604  1.0
  F  F9  1  0.604  0.604  0.177  1.0
  F  F10  1  0.604  0.177  0.604  1.0
  F  F11  1  0.396  0.823  0.396  1.0
  F  F12  1  0.823  0.396  0.396  1.0
  F  F13  1  0.396  0.396  0.823  1.0
  F  F14  1  0.259  0.816  0.816  1.0
  F  F15  1  0.816  0.816  0.259  1.0
  F  F16  1  0.816  0.259  0.816  1.0
  F  F17  1  0.184  0.741  0.184  1.0
  F  F18  1  0.741  0.184  0.184  1.0
  F  F19  1  0.184  0.184  0.741  1.0
[/CIF]
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