The material described by CuAlO4F crystallizes in the monoclinic C2/m space group. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form CuO5 square pyramids that share  a cornercorner with one Al(1)O2F4 octahedra, corners with two equivalent Al(2)O6 octahedra, and edges with two equivalent Cu(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 48-59°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form AlO2F4 octahedra that share corners with two equivalent Cu(1)O5 square pyramids and edges with two equivalent Al(1)O2F4 octahedra. In the second Al site, Al(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form AlO6 octahedra that share corners with four equivalent Cu(1)O5 square pyramids and edges with two equivalent Al(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one Al(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Al(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Al(2) and one O(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one O(3) atom. F(1) is bonded in a water-like geometry to two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlCuO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.339
_cell_length_b   5.339
_cell_length_c   10.591
_cell_angle_alpha   81.884
_cell_angle_beta   81.884
_cell_angle_gamma   31.421
_symmetry_Int_Tables_number   1
_cell_volume   155.679
_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  0.500  0.500  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.673  0.673  0.194  1.0
  Cu  Cu3  1  0.327  0.327  0.806  1.0
  O  O4  1  0.349  0.349  0.624  1.0
  O  O5  1  0.651  0.651  0.376  1.0
  O  O6  1  0.069  0.069  0.151  1.0
  O  O7  1  0.931  0.931  0.849  1.0
  O  O8  1  0.380  0.380  0.058  1.0
  O  O9  1  0.620  0.620  0.942  1.0
  O  O10  1  0.313  0.313  0.187  1.0
  O  O11  1  0.687  0.687  0.813  1.0
  F  F12  1  0.070  0.070  0.579  1.0
  F  F13  1  0.930  0.930  0.421  1.0
[/CIF]
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The material described by CuAlO4F crystallizes in the monoclinic C2/m space group. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form CuO5 square pyramids that share  a cornercorner with one Al(1)O2F4 octahedra, corners with two equivalent Al(2)O6 octahedra, and edges with two equivalent Cu(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 48-59°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form AlO2F4 octahedra that share corners with two equivalent Cu(1)O5 square pyramids and edges with two equivalent Al(1)O2F4 octahedra. In the second Al site, Al(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form AlO6 octahedra that share corners with four equivalent Cu(1)O5 square pyramids and edges with two equivalent Al(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one Al(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Al(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Al(2) and one O(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one O(3) atom. F(1) is bonded in a water-like geometry to two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlCuO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.339
_cell_length_b   5.339
_cell_length_c   10.591
_cell_angle_alpha   81.884
_cell_angle_beta   81.884
_cell_angle_gamma   31.421
_symmetry_Int_Tables_number   1
_cell_volume   155.679
_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  0.500  0.500  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.673  0.673  0.194  1.0
  Cu  Cu3  1  0.327  0.327  0.806  1.0
  O  O4  1  0.349  0.349  0.624  1.0
  O  O5  1  0.651  0.651  0.376  1.0
  O  O6  1  0.069  0.069  0.151  1.0
  O  O7  1  0.931  0.931  0.849  1.0
  O  O8  1  0.380  0.380  0.058  1.0
  O  O9  1  0.620  0.620  0.942  1.0
  O  O10  1  0.313  0.313  0.187  1.0
  O  O11  1  0.687  0.687  0.813  1.0
  F  F12  1  0.070  0.070  0.579  1.0
  F  F13  1  0.930  0.930  0.421  1.0
[/CIF]
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