The material described by K3FeCPO7 crystallizes in the triclinic P-1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and two equivalent O(1) 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(4), one O(5), and two equivalent O(6) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(7) 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 distorted 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 19-43°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(2), one K(3), two equivalent K(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one Fe(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), one K(2), one K(3), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(2), one K(3), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one K(2), one K(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(3), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_K3FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.692
_cell_length_b   6.868
_cell_length_c   9.743
_cell_angle_alpha   89.945
_cell_angle_beta   89.972
_cell_angle_gamma   89.948
_symmetry_Int_Tables_number   1
_cell_volume   380.867
_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  0.750  0.080  1.0
  C  C1  1  0.743  0.250  0.920  1.0
  Fe  Fe2  1  0.237  0.750  0.353  1.0
  Fe  Fe3  1  0.763  0.250  0.647  1.0
  K  K4  1  0.243  0.251  0.073  1.0
  K  K5  1  0.757  0.750  0.927  1.0
  K  K6  1  0.744  0.009  0.281  1.0
  K  K7  1  0.745  0.491  0.282  1.0
  K  K8  1  0.255  0.509  0.718  1.0
  K  K9  1  0.256  0.991  0.719  1.0
  O  O10  1  0.739  0.251  0.053  1.0
  O  O11  1  0.261  0.750  0.947  1.0
  O  O12  1  0.057  0.750  0.147  1.0
  O  O13  1  0.943  0.250  0.853  1.0
  O  O14  1  0.451  0.750  0.152  1.0
  O  O15  1  0.549  0.250  0.848  1.0
  O  O16  1  0.528  0.249  0.477  1.0
  O  O17  1  0.472  0.750  0.522  1.0
  O  O18  1  0.909  0.750  0.461  1.0
  O  O19  1  0.091  0.250  0.539  1.0
  O  O20  1  0.239  0.066  0.327  1.0
  O  O21  1  0.239  0.434  0.327  1.0
  O  O22  1  0.761  0.566  0.673  1.0
  O  O23  1  0.761  0.934  0.673  1.0
  P  P24  1  0.273  0.250  0.420  1.0
  P  P25  1  0.727  0.750  0.580  1.0
[/CIF]
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The material described by K3FeCPO7 crystallizes in the triclinic P-1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and two equivalent O(1) 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(4), one O(5), and two equivalent O(6) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(7) 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 distorted 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 19-43°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(2), one K(3), two equivalent K(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one Fe(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), one K(2), one K(3), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(2), one K(3), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one K(2), one K(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(3), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_K3FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.692
_cell_length_b   6.868
_cell_length_c   9.743
_cell_angle_alpha   89.945
_cell_angle_beta   89.972
_cell_angle_gamma   89.948
_symmetry_Int_Tables_number   1
_cell_volume   380.867
_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  0.750  0.080  1.0
  C  C1  1  0.743  0.250  0.920  1.0
  Fe  Fe2  1  0.237  0.750  0.353  1.0
  Fe  Fe3  1  0.763  0.250  0.647  1.0
  K  K4  1  0.243  0.251  0.073  1.0
  K  K5  1  0.757  0.750  0.927  1.0
  K  K6  1  0.744  0.009  0.281  1.0
  K  K7  1  0.745  0.491  0.282  1.0
  K  K8  1  0.255  0.509  0.718  1.0
  K  K9  1  0.256  0.991  0.719  1.0
  O  O10  1  0.739  0.251  0.053  1.0
  O  O11  1  0.261  0.750  0.947  1.0
  O  O12  1  0.057  0.750  0.147  1.0
  O  O13  1  0.943  0.250  0.853  1.0
  O  O14  1  0.451  0.750  0.152  1.0
  O  O15  1  0.549  0.250  0.848  1.0
  O  O16  1  0.528  0.249  0.477  1.0
  O  O17  1  0.472  0.750  0.522  1.0
  O  O18  1  0.909  0.750  0.461  1.0
  O  O19  1  0.091  0.250  0.539  1.0
  O  O20  1  0.239  0.066  0.327  1.0
  O  O21  1  0.239  0.434  0.327  1.0
  O  O22  1  0.761  0.566  0.673  1.0
  O  O23  1  0.761  0.934  0.673  1.0
  P  P24  1  0.273  0.250  0.420  1.0
  P  P25  1  0.727  0.750  0.580  1.0
[/CIF]
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