The compound described by (KCaPO4)2H2 crystallizes in the monoclinic C2/m space group. The structure consists of four 1333-74-0 atoms inside a KCaPO4 framework. In the KCaPO4 framework, K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent Ca(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaPHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.586
_cell_length_b   5.586
_cell_length_c   7.866
_cell_angle_alpha   85.865
_cell_angle_beta   85.865
_cell_angle_gamma   96.676
_symmetry_Int_Tables_number   1
_cell_volume   242.367
_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
  K  K0  1  0.769  0.231  0.500  1.0
  K  K1  1  0.231  0.769  0.500  1.0
  Ca  Ca2  1  0.782  0.218  0.000  1.0
  Ca  Ca3  1  0.218  0.782  0.000  1.0
  P  P4  1  0.766  0.766  0.247  1.0
  P  P5  1  0.234  0.234  0.753  1.0
  H  H6  1  0.336  0.336  0.192  1.0
  H  H7  1  0.664  0.664  0.808  1.0
  O  O8  1  0.977  0.977  0.194  1.0
  O  O9  1  0.023  0.023  0.806  1.0
  O  O10  1  0.726  0.726  0.442  1.0
  O  O11  1  0.274  0.274  0.558  1.0
  O  O12  1  0.539  0.848  0.164  1.0
  O  O13  1  0.461  0.152  0.836  1.0
  O  O14  1  0.152  0.461  0.836  1.0
  O  O15  1  0.848  0.539  0.164  1.0
[/CIF]
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The compound described by (KCaPO4)2H2 crystallizes in the monoclinic C2/m space group. The structure consists of four 1333-74-0 atoms inside a KCaPO4 framework. In the KCaPO4 framework, K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent Ca(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaPHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.586
_cell_length_b   5.586
_cell_length_c   7.866
_cell_angle_alpha   85.865
_cell_angle_beta   85.865
_cell_angle_gamma   96.676
_symmetry_Int_Tables_number   1
_cell_volume   242.367
_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
  K  K0  1  0.769  0.231  0.500  1.0
  K  K1  1  0.231  0.769  0.500  1.0
  Ca  Ca2  1  0.782  0.218  0.000  1.0
  Ca  Ca3  1  0.218  0.782  0.000  1.0
  P  P4  1  0.766  0.766  0.247  1.0
  P  P5  1  0.234  0.234  0.753  1.0
  H  H6  1  0.336  0.336  0.192  1.0
  H  H7  1  0.664  0.664  0.808  1.0
  O  O8  1  0.977  0.977  0.194  1.0
  O  O9  1  0.023  0.023  0.806  1.0
  O  O10  1  0.726  0.726  0.442  1.0
  O  O11  1  0.274  0.274  0.558  1.0
  O  O12  1  0.539  0.848  0.164  1.0
  O  O13  1  0.461  0.152  0.836  1.0
  O  O14  1  0.152  0.461  0.836  1.0
  O  O15  1  0.848  0.539  0.164  1.0
[/CIF]
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