The compound described by CaAl2(OF)4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form edge-sharing AlO4F2 octahedra. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form distorted edge-sharing AlO4F2 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Al(1) and one Al(2) atom. There are two inequivalent F sites. In the first F site, F(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(2) atom. In the second F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_CaAl2(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.503
_cell_length_b   6.503
_cell_length_c   7.820
_cell_angle_alpha   86.314
_cell_angle_beta   86.314
_cell_angle_gamma   115.834
_symmetry_Int_Tables_number   1
_cell_volume   295.501
_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
  Ca  Ca0  1  0.465  0.535  0.250  1.0
  Ca  Ca1  1  0.535  0.465  0.750  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Al  Al4  1  0.117  0.883  0.250  1.0
  Al  Al5  1  0.883  0.117  0.750  1.0
  O  O6  1  0.058  0.571  0.226  1.0
  O  O7  1  0.429  0.942  0.274  1.0
  O  O8  1  0.942  0.429  0.774  1.0
  O  O9  1  0.571  0.058  0.726  1.0
  O  O10  1  0.112  0.815  0.017  1.0
  O  O11  1  0.185  0.888  0.483  1.0
  O  O12  1  0.888  0.185  0.983  1.0
  O  O13  1  0.815  0.112  0.517  1.0
  F  F14  1  0.305  0.541  0.962  1.0
  F  F15  1  0.459  0.695  0.538  1.0
  F  F16  1  0.695  0.459  0.038  1.0
  F  F17  1  0.541  0.305  0.462  1.0
  F  F18  1  0.819  0.802  0.285  1.0
  F  F19  1  0.198  0.181  0.215  1.0
  F  F20  1  0.181  0.198  0.715  1.0
  F  F21  1  0.802  0.819  0.785  1.0
[/CIF]
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The compound described by CaAl2(OF)4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form edge-sharing AlO4F2 octahedra. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form distorted edge-sharing AlO4F2 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Al(1) and one Al(2) atom. There are two inequivalent F sites. In the first F site, F(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(2) atom. In the second F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_CaAl2(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.503
_cell_length_b   6.503
_cell_length_c   7.820
_cell_angle_alpha   86.314
_cell_angle_beta   86.314
_cell_angle_gamma   115.834
_symmetry_Int_Tables_number   1
_cell_volume   295.501
_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
  Ca  Ca0  1  0.465  0.535  0.250  1.0
  Ca  Ca1  1  0.535  0.465  0.750  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Al  Al4  1  0.117  0.883  0.250  1.0
  Al  Al5  1  0.883  0.117  0.750  1.0
  O  O6  1  0.058  0.571  0.226  1.0
  O  O7  1  0.429  0.942  0.274  1.0
  O  O8  1  0.942  0.429  0.774  1.0
  O  O9  1  0.571  0.058  0.726  1.0
  O  O10  1  0.112  0.815  0.017  1.0
  O  O11  1  0.185  0.888  0.483  1.0
  O  O12  1  0.888  0.185  0.983  1.0
  O  O13  1  0.815  0.112  0.517  1.0
  F  F14  1  0.305  0.541  0.962  1.0
  F  F15  1  0.459  0.695  0.538  1.0
  F  F16  1  0.695  0.459  0.038  1.0
  F  F17  1  0.541  0.305  0.462  1.0
  F  F18  1  0.819  0.802  0.285  1.0
  F  F19  1  0.198  0.181  0.215  1.0
  F  F20  1  0.181  0.198  0.715  1.0
  F  F21  1  0.802  0.819  0.785  1.0
[/CIF]
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