The structure described by CaAl2(OF3)2 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(3), and four equivalent F(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form edge-sharing AlO2F4 octahedra. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form distorted edge-sharing AlO2F4 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Al(1), and one Al(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.563
_cell_length_b   6.563
_cell_length_c   7.632
_cell_angle_alpha   88.094
_cell_angle_beta   88.094
_cell_angle_gamma   118.277
_symmetry_Int_Tables_number   1
_cell_volume   288.910
_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  0.034  0.966  0.250  1.0
  Ca  Ca1  1  0.966  0.034  0.750  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  Al  Al4  1  0.368  0.632  0.250  1.0
  Al  Al5  1  0.632  0.368  0.750  1.0
  O  O6  1  0.408  0.946  0.261  1.0
  O  O7  1  0.054  0.592  0.239  1.0
  O  O8  1  0.592  0.054  0.739  1.0
  O  O9  1  0.946  0.408  0.761  1.0
  F  F10  1  0.384  0.685  0.494  1.0
  F  F11  1  0.315  0.616  0.006  1.0
  F  F12  1  0.616  0.315  0.506  1.0
  F  F13  1  0.685  0.384  0.994  1.0
  F  F14  1  0.798  0.046  0.463  1.0
  F  F15  1  0.954  0.202  0.037  1.0
  F  F16  1  0.202  0.954  0.537  1.0
  F  F17  1  0.046  0.798  0.963  1.0
  F  F18  1  0.272  0.338  0.292  1.0
  F  F19  1  0.662  0.728  0.208  1.0
  F  F20  1  0.728  0.662  0.708  1.0
  F  F21  1  0.338  0.272  0.792  1.0
[/CIF]
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The structure described by CaAl2(OF3)2 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(3), and four equivalent F(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form edge-sharing AlO2F4 octahedra. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form distorted edge-sharing AlO2F4 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Al(1), and one Al(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.563
_cell_length_b   6.563
_cell_length_c   7.632
_cell_angle_alpha   88.094
_cell_angle_beta   88.094
_cell_angle_gamma   118.277
_symmetry_Int_Tables_number   1
_cell_volume   288.910
_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  0.034  0.966  0.250  1.0
  Ca  Ca1  1  0.966  0.034  0.750  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  Al  Al4  1  0.368  0.632  0.250  1.0
  Al  Al5  1  0.632  0.368  0.750  1.0
  O  O6  1  0.408  0.946  0.261  1.0
  O  O7  1  0.054  0.592  0.239  1.0
  O  O8  1  0.592  0.054  0.739  1.0
  O  O9  1  0.946  0.408  0.761  1.0
  F  F10  1  0.384  0.685  0.494  1.0
  F  F11  1  0.315  0.616  0.006  1.0
  F  F12  1  0.616  0.315  0.506  1.0
  F  F13  1  0.685  0.384  0.994  1.0
  F  F14  1  0.798  0.046  0.463  1.0
  F  F15  1  0.954  0.202  0.037  1.0
  F  F16  1  0.202  0.954  0.537  1.0
  F  F17  1  0.046  0.798  0.963  1.0
  F  F18  1  0.272  0.338  0.292  1.0
  F  F19  1  0.662  0.728  0.208  1.0
  F  F20  1  0.728  0.662  0.708  1.0
  F  F21  1  0.338  0.272  0.792  1.0
[/CIF]
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