The material structure described by Na3AlF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 32°. F(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3AlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.449
_cell_length_c   5.449
_cell_angle_alpha   60.897
_cell_angle_beta   60.897
_cell_angle_gamma   60.897
_symmetry_Int_Tables_number   1
_cell_volume   116.712
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.268  0.268  0.268  1.0
  Na  Na2  1  0.732  0.732  0.732  1.0
  Al  Al3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.821  0.293  0.624  1.0
  F  F5  1  0.707  0.376  0.179  1.0
  F  F6  1  0.376  0.179  0.707  1.0
  F  F7  1  0.624  0.821  0.293  1.0
  F  F8  1  0.293  0.624  0.821  1.0
  F  F9  1  0.179  0.707  0.376  1.0
[/CIF]
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The material structure described by Na3AlF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 32°. F(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3AlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.449
_cell_length_c   5.449
_cell_angle_alpha   60.897
_cell_angle_beta   60.897
_cell_angle_gamma   60.897
_symmetry_Int_Tables_number   1
_cell_volume   116.712
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.268  0.268  0.268  1.0
  Na  Na2  1  0.732  0.732  0.732  1.0
  Al  Al3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.821  0.293  0.624  1.0
  F  F5  1  0.707  0.376  0.179  1.0
  F  F6  1  0.376  0.179  0.707  1.0
  F  F7  1  0.624  0.821  0.293  1.0
  F  F8  1  0.293  0.624  0.821  1.0
  F  F9  1  0.179  0.707  0.376  1.0
[/CIF]
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