The material structure described by KCa(PO3)3 crystallizes in the hexagonal P-6c2 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Ca(1)O6 octahedra. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent K(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent K(1)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the CIF file [CIF]
data_KCa(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.922
_cell_length_b   6.922
_cell_length_c   10.498
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   435.571
_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  0.667  0.333  0.500  1.0
  K  K1  1  0.667  0.333  0.000  1.0
  Ca  Ca2  1  0.333  0.667  0.500  1.0
  Ca  Ca3  1  0.333  0.667  0.000  1.0
  P  P4  1  0.732  0.771  0.250  1.0
  P  P5  1  0.229  0.961  0.250  1.0
  P  P6  1  0.039  0.268  0.250  1.0
  P  P7  1  0.039  0.771  0.750  1.0
  P  P8  1  0.229  0.268  0.750  1.0
  P  P9  1  0.732  0.961  0.750  1.0
  O  O10  1  0.053  0.386  0.373  1.0
  O  O11  1  0.614  0.947  0.627  1.0
  O  O12  1  0.614  0.668  0.373  1.0
  O  O13  1  0.332  0.947  0.373  1.0
  O  O14  1  0.614  0.668  0.127  1.0
  O  O15  1  0.332  0.947  0.127  1.0
  O  O16  1  0.053  0.386  0.127  1.0
  O  O17  1  0.332  0.386  0.873  1.0
  O  O18  1  0.053  0.668  0.873  1.0
  O  O19  1  0.053  0.668  0.627  1.0
  O  O20  1  0.807  0.774  0.750  1.0
  O  O21  1  0.967  0.193  0.750  1.0
  O  O22  1  0.226  0.033  0.750  1.0
  O  O23  1  0.226  0.193  0.250  1.0
  O  O24  1  0.967  0.774  0.250  1.0
  O  O25  1  0.807  0.033  0.250  1.0
  O  O26  1  0.614  0.947  0.873  1.0
  O  O27  1  0.332  0.386  0.627  1.0
[/CIF]
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The material structure described by KCa(PO3)3 crystallizes in the hexagonal P-6c2 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Ca(1)O6 octahedra. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent K(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent K(1)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the CIF file [CIF]
data_KCa(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.922
_cell_length_b   6.922
_cell_length_c   10.498
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   435.571
_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  0.667  0.333  0.500  1.0
  K  K1  1  0.667  0.333  0.000  1.0
  Ca  Ca2  1  0.333  0.667  0.500  1.0
  Ca  Ca3  1  0.333  0.667  0.000  1.0
  P  P4  1  0.732  0.771  0.250  1.0
  P  P5  1  0.229  0.961  0.250  1.0
  P  P6  1  0.039  0.268  0.250  1.0
  P  P7  1  0.039  0.771  0.750  1.0
  P  P8  1  0.229  0.268  0.750  1.0
  P  P9  1  0.732  0.961  0.750  1.0
  O  O10  1  0.053  0.386  0.373  1.0
  O  O11  1  0.614  0.947  0.627  1.0
  O  O12  1  0.614  0.668  0.373  1.0
  O  O13  1  0.332  0.947  0.373  1.0
  O  O14  1  0.614  0.668  0.127  1.0
  O  O15  1  0.332  0.947  0.127  1.0
  O  O16  1  0.053  0.386  0.127  1.0
  O  O17  1  0.332  0.386  0.873  1.0
  O  O18  1  0.053  0.668  0.873  1.0
  O  O19  1  0.053  0.668  0.627  1.0
  O  O20  1  0.807  0.774  0.750  1.0
  O  O21  1  0.967  0.193  0.750  1.0
  O  O22  1  0.226  0.033  0.750  1.0
  O  O23  1  0.226  0.193  0.250  1.0
  O  O24  1  0.967  0.774  0.250  1.0
  O  O25  1  0.807  0.033  0.250  1.0
  O  O26  1  0.614  0.947  0.873  1.0
  O  O27  1  0.332  0.386  0.627  1.0
[/CIF]
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