The material described by CaOFPO2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen hydrate molecules, two phosphonous acid molecules, and two CaOF clusters. In each CaOF cluster, Ca(1) is bonded in a water-like geometry to one O(3) and one F(1) atom. O(3) is bonded in a single-bond geometry to one Ca(1) atom. F(1) is bonded in a single-bond geometry to one Ca(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPH4O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   6.304
_cell_length_c   8.484
_cell_angle_alpha   109.199
_cell_angle_beta   92.919
_cell_angle_gamma   114.889
_symmetry_Int_Tables_number   1
_cell_volume   259.347
_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  0.259  0.461  0.858  1.0
  Ca  Ca1  1  0.741  0.539  0.142  1.0
  P  P2  1  0.739  0.949  0.850  1.0
  P  P3  1  0.261  0.051  0.150  1.0
  H  H4  1  0.624  0.401  0.637  1.0
  H  H5  1  0.376  0.599  0.363  1.0
  H  H6  1  0.824  0.764  0.490  1.0
  H  H7  1  0.176  0.236  0.510  1.0
  H  H8  1  0.331  0.872  0.468  1.0
  H  H9  1  0.669  0.128  0.532  1.0
  H  H10  1  0.760  0.069  0.316  1.0
  H  H11  1  0.240  0.931  0.684  1.0
  O  O12  1  0.859  0.944  0.934  1.0
  O  O13  1  0.141  0.056  0.066  1.0
  O  O14  1  0.909  0.927  0.725  1.0
  O  O15  1  0.091  0.073  0.275  1.0
  O  O16  1  0.314  0.708  0.969  1.0
  O  O17  1  0.686  0.292  0.031  1.0
  O  O18  1  0.702  0.604  0.607  1.0
  O  O19  1  0.298  0.396  0.393  1.0
  O  O20  1  0.554  0.045  0.344  1.0
  O  O21  1  0.446  0.955  0.656  1.0
  F  F22  1  0.071  0.674  0.269  1.0
  F  F23  1  0.929  0.326  0.731  1.0
[/CIF]
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The material described by CaOFPO2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen hydrate molecules, two phosphonous acid molecules, and two CaOF clusters. In each CaOF cluster, Ca(1) is bonded in a water-like geometry to one O(3) and one F(1) atom. O(3) is bonded in a single-bond geometry to one Ca(1) atom. F(1) is bonded in a single-bond geometry to one Ca(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPH4O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   6.304
_cell_length_c   8.484
_cell_angle_alpha   109.199
_cell_angle_beta   92.919
_cell_angle_gamma   114.889
_symmetry_Int_Tables_number   1
_cell_volume   259.347
_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  0.259  0.461  0.858  1.0
  Ca  Ca1  1  0.741  0.539  0.142  1.0
  P  P2  1  0.739  0.949  0.850  1.0
  P  P3  1  0.261  0.051  0.150  1.0
  H  H4  1  0.624  0.401  0.637  1.0
  H  H5  1  0.376  0.599  0.363  1.0
  H  H6  1  0.824  0.764  0.490  1.0
  H  H7  1  0.176  0.236  0.510  1.0
  H  H8  1  0.331  0.872  0.468  1.0
  H  H9  1  0.669  0.128  0.532  1.0
  H  H10  1  0.760  0.069  0.316  1.0
  H  H11  1  0.240  0.931  0.684  1.0
  O  O12  1  0.859  0.944  0.934  1.0
  O  O13  1  0.141  0.056  0.066  1.0
  O  O14  1  0.909  0.927  0.725  1.0
  O  O15  1  0.091  0.073  0.275  1.0
  O  O16  1  0.314  0.708  0.969  1.0
  O  O17  1  0.686  0.292  0.031  1.0
  O  O18  1  0.702  0.604  0.607  1.0
  O  O19  1  0.298  0.396  0.393  1.0
  O  O20  1  0.554  0.045  0.344  1.0
  O  O21  1  0.446  0.955  0.656  1.0
  F  F22  1  0.071  0.674  0.269  1.0
  F  F23  1  0.929  0.326  0.731  1.0
[/CIF]
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