The crystal structure described by Na3AlF6 crystallizes in the orthorhombic Immm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. In the second Na site, Na(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Al(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Al(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one Na(2), two equivalent Na(1), 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   5.691
_cell_length_b   5.691
_cell_length_c   5.691
_cell_angle_alpha   121.694
_cell_angle_beta   118.465
_cell_angle_gamma   89.885
_symmetry_Int_Tables_number   1
_cell_volume   130.021
_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  0.781  0.281  0.500  1.0
  Na  Na1  1  0.219  0.719  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.782  0.236  0.018  1.0
  F  F5  1  0.782  0.764  0.546  1.0
  F  F6  1  0.218  0.236  0.454  1.0
  F  F7  1  0.218  0.764  0.982  1.0
  F  F8  1  0.774  0.774  0.000  1.0
  F  F9  1  0.226  0.226  0.000  1.0
[/CIF]
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The crystal structure described by Na3AlF6 crystallizes in the orthorhombic Immm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. In the second Na site, Na(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Al(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Al(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one Na(2), two equivalent Na(1), 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   5.691
_cell_length_b   5.691
_cell_length_c   5.691
_cell_angle_alpha   121.694
_cell_angle_beta   118.465
_cell_angle_gamma   89.885
_symmetry_Int_Tables_number   1
_cell_volume   130.021
_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  0.781  0.281  0.500  1.0
  Na  Na1  1  0.219  0.719  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.782  0.236  0.018  1.0
  F  F5  1  0.782  0.764  0.546  1.0
  F  F6  1  0.218  0.236  0.454  1.0
  F  F7  1  0.218  0.764  0.982  1.0
  F  F8  1  0.774  0.774  0.000  1.0
  F  F9  1  0.226  0.226  0.000  1.0
[/CIF]
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