The crystal structure described by AlF3 crystallizes in the triclinic P1 space group. Al(1,2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Al(1,2) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Al(1,2) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(1,2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Al(1,2) atoms. In the fifth F site, F(5) is bonded in a water-like geometry to two equivalent Al(1,2) atoms. In the sixth F site, F(6) is bonded in a water-like geometry to two equivalent Al(1,2) atoms. is represented by the CIF file [CIF]
data_AlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.464
_cell_length_b   3.638
_cell_length_c   5.901
_cell_angle_alpha   90.611
_cell_angle_beta   149.763
_cell_angle_gamma   88.859
_symmetry_Int_Tables_number   1
_cell_volume   102.280
_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
  Al  Al0  1  0.555  0.306  0.035  1.0
  Al  Al1  1  0.830  0.306  0.847  1.0
  F  F2  1  0.193  0.306  0.441  1.0
  F  F3  1  0.694  0.306  0.943  1.0
  F  F4  1  0.836  0.805  0.860  1.0
  F  F5  1  0.549  0.806  0.022  1.0
  F  F6  1  0.912  0.294  0.655  1.0
  F  F7  1  0.474  0.318  0.227  1.0
[/CIF]
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The crystal structure described by AlF3 crystallizes in the triclinic P1 space group. Al(1,2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Al(1,2) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Al(1,2) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(1,2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Al(1,2) atoms. In the fifth F site, F(5) is bonded in a water-like geometry to two equivalent Al(1,2) atoms. In the sixth F site, F(6) is bonded in a water-like geometry to two equivalent Al(1,2) atoms. is represented by the CIF file [CIF]
data_AlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.464
_cell_length_b   3.638
_cell_length_c   5.901
_cell_angle_alpha   90.611
_cell_angle_beta   149.763
_cell_angle_gamma   88.859
_symmetry_Int_Tables_number   1
_cell_volume   102.280
_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
  Al  Al0  1  0.555  0.306  0.035  1.0
  Al  Al1  1  0.830  0.306  0.847  1.0
  F  F2  1  0.193  0.306  0.441  1.0
  F  F3  1  0.694  0.306  0.943  1.0
  F  F4  1  0.836  0.805  0.860  1.0
  F  F5  1  0.549  0.806  0.022  1.0
  F  F6  1  0.912  0.294  0.655  1.0
  F  F7  1  0.474  0.318  0.227  1.0
[/CIF]
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