The structure described by KCaPO4 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 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. P(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one K(1), one K(2), and one Ca(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), one Ca(1), and one P(1) atom. is represented by the CIF card [CIF]
data_KCaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.303
_cell_length_b   7.303
_cell_length_c   7.214
_cell_angle_alpha   89.290
_cell_angle_beta   89.290
_cell_angle_gamma   62.718
_symmetry_Int_Tables_number   1
_cell_volume   341.934
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.302  0.302  0.690  1.0
  Ca  Ca3  1  0.698  0.698  0.310  1.0
  P  P4  1  0.456  0.456  0.286  1.0
  P  P5  1  0.544  0.544  0.714  1.0
  O  O6  1  0.344  0.344  0.364  1.0
  O  O7  1  0.656  0.656  0.636  1.0
  O  O8  1  0.851  0.851  0.249  1.0
  O  O9  1  0.350  0.684  0.252  1.0
  O  O10  1  0.684  0.350  0.252  1.0
  O  O11  1  0.149  0.149  0.751  1.0
  O  O12  1  0.650  0.316  0.748  1.0
  O  O13  1  0.316  0.650  0.748  1.0
[/CIF]
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The structure described by KCaPO4 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 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. P(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one K(1), one K(2), and one Ca(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), one Ca(1), and one P(1) atom. is represented by the CIF card [CIF]
data_KCaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.303
_cell_length_b   7.303
_cell_length_c   7.214
_cell_angle_alpha   89.290
_cell_angle_beta   89.290
_cell_angle_gamma   62.718
_symmetry_Int_Tables_number   1
_cell_volume   341.934
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.302  0.302  0.690  1.0
  Ca  Ca3  1  0.698  0.698  0.310  1.0
  P  P4  1  0.456  0.456  0.286  1.0
  P  P5  1  0.544  0.544  0.714  1.0
  O  O6  1  0.344  0.344  0.364  1.0
  O  O7  1  0.656  0.656  0.636  1.0
  O  O8  1  0.851  0.851  0.249  1.0
  O  O9  1  0.350  0.684  0.252  1.0
  O  O10  1  0.684  0.350  0.252  1.0
  O  O11  1  0.149  0.149  0.751  1.0
  O  O12  1  0.650  0.316  0.748  1.0
  O  O13  1  0.316  0.650  0.748  1.0
[/CIF]
.