The material structure described by NaAlF4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Na(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing FNa3Al tetrahedra. In the second F site, F(2) is bonded in a linear geometry to two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_NaAlF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.615
_cell_length_b   5.228
_cell_length_c   7.640
_cell_angle_alpha   90.000
_cell_angle_beta   103.686
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.314
_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
  Na  Na0  1  0.696  0.750  0.391  1.0
  Na  Na1  1  0.304  0.250  0.609  1.0
  Al  Al2  1  0.915  0.750  0.829  1.0
  Al  Al3  1  0.085  0.250  0.171  1.0
  F  F4  1  0.829  0.988  0.659  1.0
  F  F5  1  0.171  0.012  0.341  1.0
  F  F6  1  0.829  0.512  0.659  1.0
  F  F7  1  0.171  0.488  0.341  1.0
  F  F8  1  0.000  0.500  0.000  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.419  0.750  0.838  1.0
  F  F11  1  0.581  0.250  0.162  1.0
[/CIF]
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The material structure described by NaAlF4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Na(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing FNa3Al tetrahedra. In the second F site, F(2) is bonded in a linear geometry to two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_NaAlF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.615
_cell_length_b   5.228
_cell_length_c   7.640
_cell_angle_alpha   90.000
_cell_angle_beta   103.686
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.314
_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
  Na  Na0  1  0.696  0.750  0.391  1.0
  Na  Na1  1  0.304  0.250  0.609  1.0
  Al  Al2  1  0.915  0.750  0.829  1.0
  Al  Al3  1  0.085  0.250  0.171  1.0
  F  F4  1  0.829  0.988  0.659  1.0
  F  F5  1  0.171  0.012  0.341  1.0
  F  F6  1  0.829  0.512  0.659  1.0
  F  F7  1  0.171  0.488  0.341  1.0
  F  F8  1  0.000  0.500  0.000  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.419  0.750  0.838  1.0
  F  F11  1  0.581  0.250  0.162  1.0
[/CIF]
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