The crystal structure described by KFeCPO7 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and two equivalent O(5) atoms. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. 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 to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-41°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent K(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one K(1), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one K(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_KFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.031
_cell_length_b   6.439
_cell_length_c   5.446
_cell_angle_alpha   90.000
_cell_angle_beta   88.739
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.679
_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  0.242  0.420  0.247  1.0
  K  K1  1  0.758  0.920  0.753  1.0
  Fe  Fe2  1  0.362  0.773  0.780  1.0
  Fe  Fe3  1  0.638  0.273  0.220  1.0
  P  P4  1  0.440  0.267  0.727  1.0
  P  P5  1  0.560  0.767  0.273  1.0
  C  C6  1  0.110  0.744  0.720  1.0
  C  C7  1  0.890  0.244  0.280  1.0
  O  O8  1  0.012  0.219  0.316  1.0
  O  O9  1  0.161  0.752  0.937  1.0
  O  O10  1  0.197  0.760  0.541  1.0
  O  O11  1  0.349  0.077  0.778  1.0
  O  O12  1  0.351  0.459  0.775  1.0
  O  O13  1  0.437  0.761  0.107  1.0
  O  O14  1  0.487  0.265  0.453  1.0
  O  O15  1  0.513  0.765  0.547  1.0
  O  O16  1  0.563  0.261  0.893  1.0
  O  O17  1  0.649  0.959  0.225  1.0
  O  O18  1  0.651  0.577  0.222  1.0
  O  O19  1  0.803  0.260  0.459  1.0
  O  O20  1  0.839  0.252  0.063  1.0
  O  O21  1  0.988  0.719  0.684  1.0
[/CIF]
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The crystal structure described by KFeCPO7 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and two equivalent O(5) atoms. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. 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 to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-41°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent K(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one K(1), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one K(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_KFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.031
_cell_length_b   6.439
_cell_length_c   5.446
_cell_angle_alpha   90.000
_cell_angle_beta   88.739
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.679
_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  0.242  0.420  0.247  1.0
  K  K1  1  0.758  0.920  0.753  1.0
  Fe  Fe2  1  0.362  0.773  0.780  1.0
  Fe  Fe3  1  0.638  0.273  0.220  1.0
  P  P4  1  0.440  0.267  0.727  1.0
  P  P5  1  0.560  0.767  0.273  1.0
  C  C6  1  0.110  0.744  0.720  1.0
  C  C7  1  0.890  0.244  0.280  1.0
  O  O8  1  0.012  0.219  0.316  1.0
  O  O9  1  0.161  0.752  0.937  1.0
  O  O10  1  0.197  0.760  0.541  1.0
  O  O11  1  0.349  0.077  0.778  1.0
  O  O12  1  0.351  0.459  0.775  1.0
  O  O13  1  0.437  0.761  0.107  1.0
  O  O14  1  0.487  0.265  0.453  1.0
  O  O15  1  0.513  0.765  0.547  1.0
  O  O16  1  0.563  0.261  0.893  1.0
  O  O17  1  0.649  0.959  0.225  1.0
  O  O18  1  0.651  0.577  0.222  1.0
  O  O19  1  0.803  0.260  0.459  1.0
  O  O20  1  0.839  0.252  0.063  1.0
  O  O21  1  0.988  0.719  0.684  1.0
[/CIF]
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