The material described by KBaPO4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(1), and six equivalent O(3) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), 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 distorted single-bond geometry to three equivalent K(1), two equivalent Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), three equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   7.727
_cell_length_c   10.028
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   439.520
_cell_formula_units_Z   4
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  0.250  0.161  0.416  1.0
  K  K1  1  0.250  0.661  0.084  1.0
  K  K2  1  0.750  0.839  0.584  1.0
  K  K3  1  0.750  0.339  0.916  1.0
  Ba  Ba4  1  0.250  0.991  0.806  1.0
  Ba  Ba5  1  0.750  0.009  0.194  1.0
  Ba  Ba6  1  0.250  0.491  0.694  1.0
  Ba  Ba7  1  0.750  0.509  0.306  1.0
  P  P8  1  0.250  0.736  0.417  1.0
  P  P9  1  0.750  0.264  0.583  1.0
  P  P10  1  0.750  0.764  0.917  1.0
  P  P11  1  0.250  0.236  0.083  1.0
  O  O12  1  0.250  0.303  0.937  1.0
  O  O13  1  0.750  0.697  0.063  1.0
  O  O14  1  0.250  0.803  0.563  1.0
  O  O15  1  0.750  0.197  0.437  1.0
  O  O16  1  0.250  0.036  0.084  1.0
  O  O17  1  0.750  0.964  0.916  1.0
  O  O18  1  0.250  0.536  0.416  1.0
  O  O19  1  0.750  0.464  0.584  1.0
  O  O20  1  0.473  0.802  0.346  1.0
  O  O21  1  0.973  0.198  0.654  1.0
  O  O22  1  0.027  0.302  0.154  1.0
  O  O23  1  0.527  0.698  0.846  1.0
  O  O24  1  0.473  0.302  0.154  1.0
  O  O25  1  0.973  0.698  0.846  1.0
  O  O26  1  0.027  0.802  0.346  1.0
  O  O27  1  0.527  0.198  0.654  1.0
[/CIF]
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The material described by KBaPO4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(1), and six equivalent O(3) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), 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 distorted single-bond geometry to three equivalent K(1), two equivalent Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), three equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   7.727
_cell_length_c   10.028
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   439.520
_cell_formula_units_Z   4
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  0.250  0.161  0.416  1.0
  K  K1  1  0.250  0.661  0.084  1.0
  K  K2  1  0.750  0.839  0.584  1.0
  K  K3  1  0.750  0.339  0.916  1.0
  Ba  Ba4  1  0.250  0.991  0.806  1.0
  Ba  Ba5  1  0.750  0.009  0.194  1.0
  Ba  Ba6  1  0.250  0.491  0.694  1.0
  Ba  Ba7  1  0.750  0.509  0.306  1.0
  P  P8  1  0.250  0.736  0.417  1.0
  P  P9  1  0.750  0.264  0.583  1.0
  P  P10  1  0.750  0.764  0.917  1.0
  P  P11  1  0.250  0.236  0.083  1.0
  O  O12  1  0.250  0.303  0.937  1.0
  O  O13  1  0.750  0.697  0.063  1.0
  O  O14  1  0.250  0.803  0.563  1.0
  O  O15  1  0.750  0.197  0.437  1.0
  O  O16  1  0.250  0.036  0.084  1.0
  O  O17  1  0.750  0.964  0.916  1.0
  O  O18  1  0.250  0.536  0.416  1.0
  O  O19  1  0.750  0.464  0.584  1.0
  O  O20  1  0.473  0.802  0.346  1.0
  O  O21  1  0.973  0.198  0.654  1.0
  O  O22  1  0.027  0.302  0.154  1.0
  O  O23  1  0.527  0.698  0.846  1.0
  O  O24  1  0.473  0.302  0.154  1.0
  O  O25  1  0.973  0.698  0.846  1.0
  O  O26  1  0.027  0.802  0.346  1.0
  O  O27  1  0.527  0.198  0.654  1.0
[/CIF]
.