The compound described by CaAl(OF2)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms. Al(1) is bonded to two equivalent O(2), one F(1), one F(2), one F(3), and one F(4) atom to form distorted edge-sharing AlO2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ca(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Al(1) and one O(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   6.812
_cell_length_c   7.061
_cell_angle_alpha   97.857
_cell_angle_beta   93.783
_cell_angle_gamma   108.880
_symmetry_Int_Tables_number   1
_cell_volume   222.891
_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  0.645  0.641  0.767  1.0
  Ca  Ca1  1  0.355  0.359  0.233  1.0
  Al  Al2  1  0.012  0.207  0.702  1.0
  Al  Al3  1  0.988  0.793  0.298  1.0
  O  O4  1  0.181  0.729  0.784  1.0
  O  O5  1  0.819  0.271  0.216  1.0
  O  O6  1  0.870  0.011  0.456  1.0
  O  O7  1  0.130  0.989  0.544  1.0
  F  F8  1  0.779  0.349  0.718  1.0
  F  F9  1  0.221  0.651  0.282  1.0
  F  F10  1  0.806  0.001  0.816  1.0
  F  F11  1  0.194  0.999  0.184  1.0
  F  F12  1  0.274  0.330  0.903  1.0
  F  F13  1  0.726  0.670  0.097  1.0
  F  F14  1  0.751  0.614  0.438  1.0
  F  F15  1  0.249  0.386  0.562  1.0
[/CIF]
.
The compound described by CaAl(OF2)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms. Al(1) is bonded to two equivalent O(2), one F(1), one F(2), one F(3), and one F(4) atom to form distorted edge-sharing AlO2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ca(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Al(1) and one O(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   6.812
_cell_length_c   7.061
_cell_angle_alpha   97.857
_cell_angle_beta   93.783
_cell_angle_gamma   108.880
_symmetry_Int_Tables_number   1
_cell_volume   222.891
_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  0.645  0.641  0.767  1.0
  Ca  Ca1  1  0.355  0.359  0.233  1.0
  Al  Al2  1  0.012  0.207  0.702  1.0
  Al  Al3  1  0.988  0.793  0.298  1.0
  O  O4  1  0.181  0.729  0.784  1.0
  O  O5  1  0.819  0.271  0.216  1.0
  O  O6  1  0.870  0.011  0.456  1.0
  O  O7  1  0.130  0.989  0.544  1.0
  F  F8  1  0.779  0.349  0.718  1.0
  F  F9  1  0.221  0.651  0.282  1.0
  F  F10  1  0.806  0.001  0.816  1.0
  F  F11  1  0.194  0.999  0.184  1.0
  F  F12  1  0.274  0.330  0.903  1.0
  F  F13  1  0.726  0.670  0.097  1.0
  F  F14  1  0.751  0.614  0.438  1.0
  F  F15  1  0.249  0.386  0.562  1.0
[/CIF]
.