The material structure described by AlF3 is alpha Rhenium trioxide-like structured and crystallizes in the trigonal P321 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent F(2) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Al site, Al(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Al(2) atoms. In the second F site, F(2) is bonded in a linear geometry to one Al(1) and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.119
_cell_length_b   5.119
_cell_length_c   6.350
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   144.118
_cell_formula_units_Z   3
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
  Al  Al0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.667  0.333  0.333  1.0
  Al  Al2  1  0.333  0.667  0.667  1.0
  F  F3  1  0.000  0.476  0.500  1.0
  F  F4  1  0.476  0.000  0.500  1.0
  F  F5  1  0.524  0.524  0.500  1.0
  F  F6  1  0.175  0.333  0.833  1.0
  F  F7  1  0.159  0.825  0.833  1.0
  F  F8  1  0.667  0.841  0.833  1.0
  F  F9  1  0.825  0.159  0.167  1.0
  F  F10  1  0.333  0.175  0.167  1.0
  F  F11  1  0.841  0.667  0.167  1.0
[/CIF]
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The material structure described by AlF3 is alpha Rhenium trioxide-like structured and crystallizes in the trigonal P321 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent F(2) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Al site, Al(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Al(2) atoms. In the second F site, F(2) is bonded in a linear geometry to one Al(1) and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.119
_cell_length_b   5.119
_cell_length_c   6.350
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   144.118
_cell_formula_units_Z   3
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
  Al  Al0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.667  0.333  0.333  1.0
  Al  Al2  1  0.333  0.667  0.667  1.0
  F  F3  1  0.000  0.476  0.500  1.0
  F  F4  1  0.476  0.000  0.500  1.0
  F  F5  1  0.524  0.524  0.500  1.0
  F  F6  1  0.175  0.333  0.833  1.0
  F  F7  1  0.159  0.825  0.833  1.0
  F  F8  1  0.667  0.841  0.833  1.0
  F  F9  1  0.825  0.159  0.167  1.0
  F  F10  1  0.333  0.175  0.167  1.0
  F  F11  1  0.841  0.667  0.167  1.0
[/CIF]
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