The structure described by K3CaP2HO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), and six equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-35°. H(1) is bonded in a linear geometry to two equivalent K(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(2), two equivalent K(1), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), three equivalent K(2), one Ca(1), and one P(1) atom. is represented by the CIF card [CIF]
data_K3CaP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.776
_cell_length_b   5.776
_cell_length_c   7.522
_cell_angle_alpha   86.001
_cell_angle_beta   86.001
_cell_angle_gamma   60.420
_symmetry_Int_Tables_number   1
_cell_volume   217.493
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  K  K1  1  0.330  0.330  0.190  1.0
  K  K2  1  0.670  0.670  0.810  1.0
  Ca  Ca3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.340  0.340  0.749  1.0
  P  P5  1  0.660  0.660  0.251  1.0
  H  H6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.185  0.185  0.781  1.0
  O  O8  1  0.815  0.815  0.219  1.0
  O  O9  1  0.379  0.379  0.540  1.0
  O  O10  1  0.621  0.621  0.460  1.0
  O  O11  1  0.182  0.620  0.828  1.0
  O  O12  1  0.620  0.182  0.828  1.0
  O  O13  1  0.818  0.380  0.172  1.0
  O  O14  1  0.380  0.818  0.172  1.0
[/CIF]
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The structure described by K3CaP2HO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), and six equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-35°. H(1) is bonded in a linear geometry to two equivalent K(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(2), two equivalent K(1), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), three equivalent K(2), one Ca(1), and one P(1) atom. is represented by the CIF card [CIF]
data_K3CaP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.776
_cell_length_b   5.776
_cell_length_c   7.522
_cell_angle_alpha   86.001
_cell_angle_beta   86.001
_cell_angle_gamma   60.420
_symmetry_Int_Tables_number   1
_cell_volume   217.493
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  K  K1  1  0.330  0.330  0.190  1.0
  K  K2  1  0.670  0.670  0.810  1.0
  Ca  Ca3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.340  0.340  0.749  1.0
  P  P5  1  0.660  0.660  0.251  1.0
  H  H6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.185  0.185  0.781  1.0
  O  O8  1  0.815  0.815  0.219  1.0
  O  O9  1  0.379  0.379  0.540  1.0
  O  O10  1  0.621  0.621  0.460  1.0
  O  O11  1  0.182  0.620  0.828  1.0
  O  O12  1  0.620  0.182  0.828  1.0
  O  O13  1  0.818  0.380  0.172  1.0
  O  O14  1  0.380  0.818  0.172  1.0
[/CIF]
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