The crystal structure described by K3FeCPO7 crystallizes in the triclinic P-1 space group. There are six inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(3), one O(5), and two equivalent O(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(4), one O(6), and two equivalent O(2) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(4), one O(6), one O(7), and two equivalent O(11) atoms. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(8), one O(9), and two equivalent O(12) atoms. In the fifth K site, K(5) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), one O(7), one O(9), and two equivalent O(13) atoms. In the sixth K site, K(6) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(4), one O(6), one O(8), and two equivalent O(14) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(14), one O(4), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(13), one O(3), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(3), one K(5), two equivalent K(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(4), one K(6), two equivalent K(2), and one C(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), one K(4), one K(5), one Fe(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(2), one K(3), one K(6), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(1), one K(4), one K(5), one Fe(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(2), one K(3), one K(6), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one K(3), one K(5), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one K(4), one K(6), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one K(4), one K(5), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one K(3), one K(6), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(3), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(4), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(5), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(6), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.675
_cell_length_b   7.001
_cell_length_c   9.663
_cell_angle_alpha   90.031
_cell_angle_beta   89.831
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   383.926
_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
  C  C0  1  0.257  0.250  0.919  1.0
  C  C1  1  0.743  0.750  0.081  1.0
  Fe  Fe2  1  0.239  0.250  0.646  1.0
  Fe  Fe3  1  0.761  0.750  0.354  1.0
  K  K4  1  0.243  0.750  0.928  1.0
  K  K5  1  0.757  0.250  0.073  1.0
  K  K6  1  0.745  0.990  0.716  1.0
  K  K7  1  0.745  0.510  0.716  1.0
  K  K8  1  0.255  0.490  0.284  1.0
  K  K9  1  0.255  0.010  0.284  1.0
  O  O10  1  0.742  0.750  0.947  1.0
  O  O11  1  0.258  0.250  0.053  1.0
  O  O12  1  0.059  0.250  0.850  1.0
  O  O13  1  0.941  0.750  0.151  1.0
  O  O14  1  0.453  0.250  0.847  1.0
  O  O15  1  0.547  0.750  0.153  1.0
  O  O16  1  0.526  0.750  0.518  1.0
  O  O17  1  0.474  0.250  0.481  1.0
  O  O18  1  0.912  0.250  0.538  1.0
  O  O19  1  0.088  0.750  0.462  1.0
  O  O20  1  0.240  0.931  0.673  1.0
  O  O21  1  0.240  0.569  0.674  1.0
  O  O22  1  0.759  0.431  0.327  1.0
  O  O23  1  0.760  0.069  0.326  1.0
  P  P24  1  0.270  0.750  0.580  1.0
  P  P25  1  0.730  0.250  0.420  1.0
[/CIF]
.
The crystal structure described by K3FeCPO7 crystallizes in the triclinic P-1 space group. There are six inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(3), one O(5), and two equivalent O(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(4), one O(6), and two equivalent O(2) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(4), one O(6), one O(7), and two equivalent O(11) atoms. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(8), one O(9), and two equivalent O(12) atoms. In the fifth K site, K(5) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), one O(7), one O(9), and two equivalent O(13) atoms. In the sixth K site, K(6) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(4), one O(6), one O(8), and two equivalent O(14) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(14), one O(4), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(13), one O(3), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(3), one K(5), two equivalent K(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(4), one K(6), two equivalent K(2), and one C(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), one K(4), one K(5), one Fe(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(2), one K(3), one K(6), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(1), one K(4), one K(5), one Fe(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(2), one K(3), one K(6), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one K(3), one K(5), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one K(4), one K(6), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one K(4), one K(5), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one K(3), one K(6), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(3), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(4), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(5), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(6), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.675
_cell_length_b   7.001
_cell_length_c   9.663
_cell_angle_alpha   90.031
_cell_angle_beta   89.831
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   383.926
_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
  C  C0  1  0.257  0.250  0.919  1.0
  C  C1  1  0.743  0.750  0.081  1.0
  Fe  Fe2  1  0.239  0.250  0.646  1.0
  Fe  Fe3  1  0.761  0.750  0.354  1.0
  K  K4  1  0.243  0.750  0.928  1.0
  K  K5  1  0.757  0.250  0.073  1.0
  K  K6  1  0.745  0.990  0.716  1.0
  K  K7  1  0.745  0.510  0.716  1.0
  K  K8  1  0.255  0.490  0.284  1.0
  K  K9  1  0.255  0.010  0.284  1.0
  O  O10  1  0.742  0.750  0.947  1.0
  O  O11  1  0.258  0.250  0.053  1.0
  O  O12  1  0.059  0.250  0.850  1.0
  O  O13  1  0.941  0.750  0.151  1.0
  O  O14  1  0.453  0.250  0.847  1.0
  O  O15  1  0.547  0.750  0.153  1.0
  O  O16  1  0.526  0.750  0.518  1.0
  O  O17  1  0.474  0.250  0.481  1.0
  O  O18  1  0.912  0.250  0.538  1.0
  O  O19  1  0.088  0.750  0.462  1.0
  O  O20  1  0.240  0.931  0.673  1.0
  O  O21  1  0.240  0.569  0.674  1.0
  O  O22  1  0.759  0.431  0.327  1.0
  O  O23  1  0.760  0.069  0.326  1.0
  P  P24  1  0.270  0.750  0.580  1.0
  P  P25  1  0.730  0.250  0.420  1.0
[/CIF]
.