The crystal structure described by AlF3 crystallizes in the triclinic P1 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(5), one F(6), and two equivalent F(4) atoms. In the second Al site, Al(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one Al(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Al(1) and one Al(2) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(2) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the fifth F site, F(5) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. is represented by the CIF file [CIF]
data_AlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.459
_cell_length_b   4.822
_cell_length_c   5.451
_cell_angle_alpha   73.262
_cell_angle_beta   71.659
_cell_angle_gamma   69.069
_symmetry_Int_Tables_number   1
_cell_volume   79.013
_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  0.286  0.494  0.505  1.0
  Al  Al1  1  0.300  0.871  0.994  1.0
  F  F2  1  0.197  0.283  0.833  1.0
  F  F3  1  0.469  0.775  0.688  1.0
  F  F4  1  0.781  0.902  0.004  1.0
  F  F5  1  0.847  0.370  0.484  1.0
  F  F6  1  0.108  0.884  0.347  1.0
  F  F7  1  0.458  0.463  0.157  1.0
[/CIF]
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The crystal structure described by AlF3 crystallizes in the triclinic P1 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(5), one F(6), and two equivalent F(4) atoms. In the second Al site, Al(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one Al(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Al(1) and one Al(2) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(2) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the fifth F site, F(5) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. is represented by the CIF file [CIF]
data_AlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.459
_cell_length_b   4.822
_cell_length_c   5.451
_cell_angle_alpha   73.262
_cell_angle_beta   71.659
_cell_angle_gamma   69.069
_symmetry_Int_Tables_number   1
_cell_volume   79.013
_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  0.286  0.494  0.505  1.0
  Al  Al1  1  0.300  0.871  0.994  1.0
  F  F2  1  0.197  0.283  0.833  1.0
  F  F3  1  0.469  0.775  0.688  1.0
  F  F4  1  0.781  0.902  0.004  1.0
  F  F5  1  0.847  0.370  0.484  1.0
  F  F6  1  0.108  0.884  0.347  1.0
  F  F7  1  0.458  0.463  0.157  1.0
[/CIF]
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