The material described by Ca(H2PO4)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(7) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(2), one O(5), one O(6), and one O(8) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a linear geometry to one O(2) and one O(4) atom. In the fourth H site, H(4) is bonded in a linear geometry to two equivalent O(6) atoms. In the fifth H site, H(5) is bonded in a linear geometry to two equivalent O(4) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one P(1) and one H(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one H(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one P(1), one H(3), and one H(5) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one P(2), and one H(1) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one P(2) and one H(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(2) atom. is represented by the CIF card [CIF]
data_CaP2(HO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.635
_cell_length_b   7.888
_cell_length_c   8.173
_cell_angle_alpha   107.951
_cell_angle_beta   107.180
_cell_angle_gamma   95.901
_symmetry_Int_Tables_number   1
_cell_volume   322.597
_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  0.200  0.321  0.450  1.0
  Ca  Ca1  1  0.800  0.679  0.550  1.0
  P  P2  1  0.803  0.277  0.688  1.0
  P  P3  1  0.465  0.263  0.142  1.0
  P  P4  1  0.535  0.737  0.858  1.0
  P  P5  1  0.197  0.723  0.312  1.0
  H  H6  1  0.826  0.985  0.946  1.0
  H  H7  1  0.124  0.149  0.760  1.0
  H  H8  1  0.596  0.338  0.937  1.0
  H  H9  1  0.500  0.000  0.000  1.0
  H  H10  1  0.000  0.500  0.000  1.0
  H  H11  1  0.404  0.662  0.063  1.0
  H  H12  1  0.876  0.851  0.240  1.0
  H  H13  1  0.174  0.015  0.054  1.0
  O  O14  1  0.945  0.106  0.677  1.0
  O  O15  1  0.426  0.312  0.966  1.0
  O  O16  1  0.528  0.200  0.573  1.0
  O  O17  1  0.832  0.368  0.897  1.0
  O  O18  1  0.190  0.148  0.112  1.0
  O  O19  1  0.642  0.125  0.139  1.0
  O  O20  1  0.952  0.411  0.632  1.0
  O  O21  1  0.483  0.581  0.683  1.0
  O  O22  1  0.517  0.419  0.317  1.0
  O  O23  1  0.048  0.589  0.368  1.0
  O  O24  1  0.358  0.875  0.861  1.0
  O  O25  1  0.810  0.852  0.888  1.0
  O  O26  1  0.168  0.632  0.103  1.0
  O  O27  1  0.472  0.800  0.427  1.0
  O  O28  1  0.574  0.688  0.034  1.0
  O  O29  1  0.055  0.894  0.323  1.0
[/CIF]
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The material described by Ca(H2PO4)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(7) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(2), one O(5), one O(6), and one O(8) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a linear geometry to one O(2) and one O(4) atom. In the fourth H site, H(4) is bonded in a linear geometry to two equivalent O(6) atoms. In the fifth H site, H(5) is bonded in a linear geometry to two equivalent O(4) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one P(1) and one H(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one H(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one P(1), one H(3), and one H(5) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one P(2), and one H(1) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one P(2) and one H(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(2) atom. is represented by the CIF card [CIF]
data_CaP2(HO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.635
_cell_length_b   7.888
_cell_length_c   8.173
_cell_angle_alpha   107.951
_cell_angle_beta   107.180
_cell_angle_gamma   95.901
_symmetry_Int_Tables_number   1
_cell_volume   322.597
_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  0.200  0.321  0.450  1.0
  Ca  Ca1  1  0.800  0.679  0.550  1.0
  P  P2  1  0.803  0.277  0.688  1.0
  P  P3  1  0.465  0.263  0.142  1.0
  P  P4  1  0.535  0.737  0.858  1.0
  P  P5  1  0.197  0.723  0.312  1.0
  H  H6  1  0.826  0.985  0.946  1.0
  H  H7  1  0.124  0.149  0.760  1.0
  H  H8  1  0.596  0.338  0.937  1.0
  H  H9  1  0.500  0.000  0.000  1.0
  H  H10  1  0.000  0.500  0.000  1.0
  H  H11  1  0.404  0.662  0.063  1.0
  H  H12  1  0.876  0.851  0.240  1.0
  H  H13  1  0.174  0.015  0.054  1.0
  O  O14  1  0.945  0.106  0.677  1.0
  O  O15  1  0.426  0.312  0.966  1.0
  O  O16  1  0.528  0.200  0.573  1.0
  O  O17  1  0.832  0.368  0.897  1.0
  O  O18  1  0.190  0.148  0.112  1.0
  O  O19  1  0.642  0.125  0.139  1.0
  O  O20  1  0.952  0.411  0.632  1.0
  O  O21  1  0.483  0.581  0.683  1.0
  O  O22  1  0.517  0.419  0.317  1.0
  O  O23  1  0.048  0.589  0.368  1.0
  O  O24  1  0.358  0.875  0.861  1.0
  O  O25  1  0.810  0.852  0.888  1.0
  O  O26  1  0.168  0.632  0.103  1.0
  O  O27  1  0.472  0.800  0.427  1.0
  O  O28  1  0.574  0.688  0.034  1.0
  O  O29  1  0.055  0.894  0.323  1.0
[/CIF]
.