The crystal structure described by AlOF crystallizes in the orthorhombic Pnma space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form AlO3F3 octahedra that share corners with two equivalent Al(1)O3F3 octahedra, corners with four equivalent Al(2)O3F tetrahedra, and edges with two equivalent Al(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Al site, Al(2) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form corner-sharing AlO3F tetrahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Al(2) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Al(2) and two equivalent Al(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Al(2) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.925
_cell_length_b   8.640
_cell_length_c   9.070
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   385.890
_cell_formula_units_Z   12
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  0.061  0.927  0.133  1.0
  Al  Al1  1  0.061  0.573  0.133  1.0
  Al  Al2  1  0.125  0.250  0.576  1.0
  Al  Al3  1  0.375  0.250  0.076  1.0
  Al  Al4  1  0.439  0.573  0.633  1.0
  Al  Al5  1  0.439  0.927  0.633  1.0
  Al  Al6  1  0.561  0.073  0.367  1.0
  Al  Al7  1  0.561  0.427  0.367  1.0
  Al  Al8  1  0.625  0.750  0.924  1.0
  Al  Al9  1  0.875  0.750  0.424  1.0
  Al  Al10  1  0.939  0.427  0.867  1.0
  Al  Al11  1  0.939  0.073  0.867  1.0
  O  O12  1  0.037  0.250  0.766  1.0
  O  O13  1  0.193  0.087  0.017  1.0
  O  O14  1  0.193  0.413  0.017  1.0
  O  O15  1  0.307  0.087  0.517  1.0
  O  O16  1  0.307  0.413  0.517  1.0
  O  O17  1  0.463  0.250  0.266  1.0
  O  O18  1  0.537  0.750  0.734  1.0
  O  O19  1  0.693  0.587  0.483  1.0
  O  O20  1  0.693  0.913  0.483  1.0
  O  O21  1  0.807  0.587  0.983  1.0
  O  O22  1  0.807  0.913  0.983  1.0
  O  O23  1  0.963  0.750  0.234  1.0
  F  F24  1  0.128  0.944  0.746  1.0
  F  F25  1  0.128  0.556  0.746  1.0
  F  F26  1  0.195  0.750  0.520  1.0
  F  F27  1  0.305  0.750  0.020  1.0
  F  F28  1  0.372  0.556  0.246  1.0
  F  F29  1  0.372  0.944  0.246  1.0
  F  F30  1  0.628  0.056  0.754  1.0
  F  F31  1  0.628  0.444  0.754  1.0
  F  F32  1  0.695  0.250  0.980  1.0
  F  F33  1  0.805  0.250  0.480  1.0
  F  F34  1  0.872  0.444  0.254  1.0
  F  F35  1  0.872  0.056  0.254  1.0
[/CIF]
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The crystal structure described by AlOF crystallizes in the orthorhombic Pnma space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form AlO3F3 octahedra that share corners with two equivalent Al(1)O3F3 octahedra, corners with four equivalent Al(2)O3F tetrahedra, and edges with two equivalent Al(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Al site, Al(2) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form corner-sharing AlO3F tetrahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Al(2) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Al(2) and two equivalent Al(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Al(2) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.925
_cell_length_b   8.640
_cell_length_c   9.070
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   385.890
_cell_formula_units_Z   12
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  0.061  0.927  0.133  1.0
  Al  Al1  1  0.061  0.573  0.133  1.0
  Al  Al2  1  0.125  0.250  0.576  1.0
  Al  Al3  1  0.375  0.250  0.076  1.0
  Al  Al4  1  0.439  0.573  0.633  1.0
  Al  Al5  1  0.439  0.927  0.633  1.0
  Al  Al6  1  0.561  0.073  0.367  1.0
  Al  Al7  1  0.561  0.427  0.367  1.0
  Al  Al8  1  0.625  0.750  0.924  1.0
  Al  Al9  1  0.875  0.750  0.424  1.0
  Al  Al10  1  0.939  0.427  0.867  1.0
  Al  Al11  1  0.939  0.073  0.867  1.0
  O  O12  1  0.037  0.250  0.766  1.0
  O  O13  1  0.193  0.087  0.017  1.0
  O  O14  1  0.193  0.413  0.017  1.0
  O  O15  1  0.307  0.087  0.517  1.0
  O  O16  1  0.307  0.413  0.517  1.0
  O  O17  1  0.463  0.250  0.266  1.0
  O  O18  1  0.537  0.750  0.734  1.0
  O  O19  1  0.693  0.587  0.483  1.0
  O  O20  1  0.693  0.913  0.483  1.0
  O  O21  1  0.807  0.587  0.983  1.0
  O  O22  1  0.807  0.913  0.983  1.0
  O  O23  1  0.963  0.750  0.234  1.0
  F  F24  1  0.128  0.944  0.746  1.0
  F  F25  1  0.128  0.556  0.746  1.0
  F  F26  1  0.195  0.750  0.520  1.0
  F  F27  1  0.305  0.750  0.020  1.0
  F  F28  1  0.372  0.556  0.246  1.0
  F  F29  1  0.372  0.944  0.246  1.0
  F  F30  1  0.628  0.056  0.754  1.0
  F  F31  1  0.628  0.444  0.754  1.0
  F  F32  1  0.695  0.250  0.980  1.0
  F  F33  1  0.805  0.250  0.480  1.0
  F  F34  1  0.872  0.444  0.254  1.0
  F  F35  1  0.872  0.056  0.254  1.0
[/CIF]
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