The crystal structure described by K3BaCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), one Ba(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), one Ba(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), one Ba(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent K(2), one Ba(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent K(2), one Ba(1), and one P(1) atom. is represented by the CIF card [CIF]
data_K3BaPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   5.819
_cell_length_c   10.244
_cell_angle_alpha   88.763
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   467.974
_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  0.250  0.761  0.916  1.0
  K  K1  1  0.007  0.252  0.746  1.0
  K  K2  1  0.493  0.252  0.746  1.0
  K  K3  1  0.507  0.748  0.254  1.0
  K  K4  1  0.993  0.748  0.254  1.0
  K  K5  1  0.750  0.239  0.084  1.0
  Ba  Ba6  1  0.750  0.767  0.627  1.0
  Ba  Ba7  1  0.250  0.233  0.373  1.0
  P  P8  1  0.250  0.701  0.594  1.0
  P  P9  1  0.750  0.299  0.406  1.0
  C  C10  1  0.750  0.738  0.940  1.0
  C  C11  1  0.250  0.262  0.060  1.0
  O  O12  1  0.250  0.278  0.932  1.0
  O  O13  1  0.750  0.939  0.882  1.0
  O  O14  1  0.750  0.551  0.871  1.0
  O  O15  1  0.088  0.786  0.668  1.0
  O  O16  1  0.412  0.786  0.668  1.0
  O  O17  1  0.250  0.433  0.596  1.0
  O  O18  1  0.750  0.212  0.552  1.0
  O  O19  1  0.250  0.788  0.448  1.0
  O  O20  1  0.750  0.567  0.404  1.0
  O  O21  1  0.588  0.214  0.332  1.0
  O  O22  1  0.912  0.214  0.332  1.0
  O  O23  1  0.250  0.449  0.129  1.0
  O  O24  1  0.250  0.061  0.118  1.0
  O  O25  1  0.750  0.722  0.068  1.0
[/CIF]
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The crystal structure described by K3BaCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), one Ba(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), one Ba(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), one Ba(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent K(2), one Ba(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent K(2), one Ba(1), and one P(1) atom. is represented by the CIF card [CIF]
data_K3BaPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   5.819
_cell_length_c   10.244
_cell_angle_alpha   88.763
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   467.974
_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  0.250  0.761  0.916  1.0
  K  K1  1  0.007  0.252  0.746  1.0
  K  K2  1  0.493  0.252  0.746  1.0
  K  K3  1  0.507  0.748  0.254  1.0
  K  K4  1  0.993  0.748  0.254  1.0
  K  K5  1  0.750  0.239  0.084  1.0
  Ba  Ba6  1  0.750  0.767  0.627  1.0
  Ba  Ba7  1  0.250  0.233  0.373  1.0
  P  P8  1  0.250  0.701  0.594  1.0
  P  P9  1  0.750  0.299  0.406  1.0
  C  C10  1  0.750  0.738  0.940  1.0
  C  C11  1  0.250  0.262  0.060  1.0
  O  O12  1  0.250  0.278  0.932  1.0
  O  O13  1  0.750  0.939  0.882  1.0
  O  O14  1  0.750  0.551  0.871  1.0
  O  O15  1  0.088  0.786  0.668  1.0
  O  O16  1  0.412  0.786  0.668  1.0
  O  O17  1  0.250  0.433  0.596  1.0
  O  O18  1  0.750  0.212  0.552  1.0
  O  O19  1  0.250  0.788  0.448  1.0
  O  O20  1  0.750  0.567  0.404  1.0
  O  O21  1  0.588  0.214  0.332  1.0
  O  O22  1  0.912  0.214  0.332  1.0
  O  O23  1  0.250  0.449  0.129  1.0
  O  O24  1  0.250  0.061  0.118  1.0
  O  O25  1  0.750  0.722  0.068  1.0
[/CIF]
.