The compound described by Al3(O2F)2 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), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Al(1)O4F2 octahedra, corners with four equivalent Al(2)O4 tetrahedra, and edges with two equivalent Al(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Al site, Al(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are three 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 distorted trigonal planar geometry to one Al(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Al(2) and two equivalent Al(1) atoms. F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Al3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.809
_cell_length_b   8.536
_cell_length_c   8.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.029
_cell_formula_units_Z   4
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  0.923  0.578  0.631  1.0
  Al  Al1  1  0.077  0.422  0.369  1.0
  Al  Al2  1  0.423  0.422  0.869  1.0
  Al  Al3  1  0.077  0.078  0.369  1.0
  Al  Al4  1  0.577  0.578  0.131  1.0
  Al  Al5  1  0.923  0.922  0.631  1.0
  Al  Al6  1  0.577  0.922  0.131  1.0
  Al  Al7  1  0.423  0.078  0.869  1.0
  Al  Al8  1  0.114  0.750  0.933  1.0
  Al  Al9  1  0.886  0.250  0.067  1.0
  Al  Al10  1  0.614  0.250  0.567  1.0
  Al  Al11  1  0.386  0.750  0.433  1.0
  O  O12  1  0.034  0.750  0.743  1.0
  O  O13  1  0.966  0.250  0.257  1.0
  O  O14  1  0.534  0.250  0.757  1.0
  O  O15  1  0.466  0.750  0.243  1.0
  O  O16  1  0.720  0.750  0.531  1.0
  O  O17  1  0.280  0.250  0.469  1.0
  O  O18  1  0.220  0.250  0.969  1.0
  O  O19  1  0.780  0.750  0.031  1.0
  O  O20  1  0.802  0.086  0.512  1.0
  O  O21  1  0.198  0.914  0.488  1.0
  O  O22  1  0.302  0.914  0.988  1.0
  O  O23  1  0.198  0.586  0.488  1.0
  O  O24  1  0.698  0.086  0.012  1.0
  O  O25  1  0.802  0.414  0.512  1.0
  O  O26  1  0.698  0.414  0.012  1.0
  O  O27  1  0.302  0.586  0.988  1.0
  F  F28  1  0.612  0.556  0.747  1.0
  F  F29  1  0.388  0.444  0.253  1.0
  F  F30  1  0.112  0.444  0.753  1.0
  F  F31  1  0.388  0.056  0.253  1.0
  F  F32  1  0.888  0.556  0.247  1.0
  F  F33  1  0.612  0.944  0.747  1.0
  F  F34  1  0.888  0.944  0.247  1.0
  F  F35  1  0.112  0.056  0.753  1.0
[/CIF]
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The compound described by Al3(O2F)2 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), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Al(1)O4F2 octahedra, corners with four equivalent Al(2)O4 tetrahedra, and edges with two equivalent Al(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Al site, Al(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are three 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 distorted trigonal planar geometry to one Al(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Al(2) and two equivalent Al(1) atoms. F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Al3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.809
_cell_length_b   8.536
_cell_length_c   8.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.029
_cell_formula_units_Z   4
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  0.923  0.578  0.631  1.0
  Al  Al1  1  0.077  0.422  0.369  1.0
  Al  Al2  1  0.423  0.422  0.869  1.0
  Al  Al3  1  0.077  0.078  0.369  1.0
  Al  Al4  1  0.577  0.578  0.131  1.0
  Al  Al5  1  0.923  0.922  0.631  1.0
  Al  Al6  1  0.577  0.922  0.131  1.0
  Al  Al7  1  0.423  0.078  0.869  1.0
  Al  Al8  1  0.114  0.750  0.933  1.0
  Al  Al9  1  0.886  0.250  0.067  1.0
  Al  Al10  1  0.614  0.250  0.567  1.0
  Al  Al11  1  0.386  0.750  0.433  1.0
  O  O12  1  0.034  0.750  0.743  1.0
  O  O13  1  0.966  0.250  0.257  1.0
  O  O14  1  0.534  0.250  0.757  1.0
  O  O15  1  0.466  0.750  0.243  1.0
  O  O16  1  0.720  0.750  0.531  1.0
  O  O17  1  0.280  0.250  0.469  1.0
  O  O18  1  0.220  0.250  0.969  1.0
  O  O19  1  0.780  0.750  0.031  1.0
  O  O20  1  0.802  0.086  0.512  1.0
  O  O21  1  0.198  0.914  0.488  1.0
  O  O22  1  0.302  0.914  0.988  1.0
  O  O23  1  0.198  0.586  0.488  1.0
  O  O24  1  0.698  0.086  0.012  1.0
  O  O25  1  0.802  0.414  0.512  1.0
  O  O26  1  0.698  0.414  0.012  1.0
  O  O27  1  0.302  0.586  0.988  1.0
  F  F28  1  0.612  0.556  0.747  1.0
  F  F29  1  0.388  0.444  0.253  1.0
  F  F30  1  0.112  0.444  0.753  1.0
  F  F31  1  0.388  0.056  0.253  1.0
  F  F32  1  0.888  0.556  0.247  1.0
  F  F33  1  0.612  0.944  0.747  1.0
  F  F34  1  0.888  0.944  0.247  1.0
  F  F35  1  0.112  0.056  0.753  1.0
[/CIF]
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