The material structure described by Na2FeCPO7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. In the second Na site, Na(2) 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 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 35-44°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.561
_cell_length_b   5.209
_cell_length_c   17.821
_cell_angle_alpha   89.700
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   609.076
_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
  Na  Na0  1  0.244  0.765  0.790  1.0
  Na  Na1  1  0.490  0.251  0.881  1.0
  Na  Na2  1  0.510  0.749  0.119  1.0
  Na  Na3  1  0.756  0.235  0.210  1.0
  Na  Na4  1  0.256  0.765  0.290  1.0
  Na  Na5  1  0.010  0.251  0.381  1.0
  Na  Na6  1  0.990  0.749  0.619  1.0
  Na  Na7  1  0.744  0.235  0.710  1.0
  Fe  Fe8  1  0.762  0.785  0.923  1.0
  Fe  Fe9  1  0.238  0.215  0.077  1.0
  Fe  Fe10  1  0.738  0.785  0.423  1.0
  Fe  Fe11  1  0.262  0.215  0.577  1.0
  P  P12  1  0.252  0.707  0.961  1.0
  P  P13  1  0.748  0.293  0.039  1.0
  P  P14  1  0.248  0.707  0.461  1.0
  P  P15  1  0.752  0.293  0.539  1.0
  C  C16  1  0.747  0.730  0.782  1.0
  C  C17  1  0.253  0.270  0.218  1.0
  C  C18  1  0.753  0.730  0.282  1.0
  C  C19  1  0.247  0.270  0.718  1.0
  O  O20  1  0.260  0.293  0.789  1.0
  O  O21  1  0.741  0.956  0.815  1.0
  O  O22  1  0.741  0.533  0.828  1.0
  O  O23  1  0.062  0.766  0.913  1.0
  O  O24  1  0.438  0.771  0.910  1.0
  O  O25  1  0.743  0.135  0.965  1.0
  O  O26  1  0.261  0.417  0.983  1.0
  O  O27  1  0.739  0.583  0.017  1.0
  O  O28  1  0.257  0.865  0.035  1.0
  O  O29  1  0.562  0.229  0.090  1.0
  O  O30  1  0.938  0.234  0.087  1.0
  O  O31  1  0.259  0.467  0.172  1.0
  O  O32  1  0.259  0.044  0.185  1.0
  O  O33  1  0.740  0.707  0.211  1.0
  O  O34  1  0.240  0.293  0.289  1.0
  O  O35  1  0.759  0.956  0.315  1.0
  O  O36  1  0.759  0.533  0.328  1.0
  O  O37  1  0.062  0.771  0.410  1.0
  O  O38  1  0.438  0.766  0.413  1.0
  O  O39  1  0.757  0.135  0.465  1.0
  O  O40  1  0.239  0.417  0.483  1.0
  O  O41  1  0.761  0.583  0.517  1.0
  O  O42  1  0.243  0.865  0.535  1.0
  O  O43  1  0.562  0.234  0.587  1.0
  O  O44  1  0.938  0.229  0.590  1.0
  O  O45  1  0.241  0.467  0.672  1.0
  O  O46  1  0.241  0.044  0.685  1.0
  O  O47  1  0.760  0.707  0.711  1.0
[/CIF]
.
The material structure described by Na2FeCPO7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. In the second Na site, Na(2) 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 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 35-44°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.561
_cell_length_b   5.209
_cell_length_c   17.821
_cell_angle_alpha   89.700
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   609.076
_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
  Na  Na0  1  0.244  0.765  0.790  1.0
  Na  Na1  1  0.490  0.251  0.881  1.0
  Na  Na2  1  0.510  0.749  0.119  1.0
  Na  Na3  1  0.756  0.235  0.210  1.0
  Na  Na4  1  0.256  0.765  0.290  1.0
  Na  Na5  1  0.010  0.251  0.381  1.0
  Na  Na6  1  0.990  0.749  0.619  1.0
  Na  Na7  1  0.744  0.235  0.710  1.0
  Fe  Fe8  1  0.762  0.785  0.923  1.0
  Fe  Fe9  1  0.238  0.215  0.077  1.0
  Fe  Fe10  1  0.738  0.785  0.423  1.0
  Fe  Fe11  1  0.262  0.215  0.577  1.0
  P  P12  1  0.252  0.707  0.961  1.0
  P  P13  1  0.748  0.293  0.039  1.0
  P  P14  1  0.248  0.707  0.461  1.0
  P  P15  1  0.752  0.293  0.539  1.0
  C  C16  1  0.747  0.730  0.782  1.0
  C  C17  1  0.253  0.270  0.218  1.0
  C  C18  1  0.753  0.730  0.282  1.0
  C  C19  1  0.247  0.270  0.718  1.0
  O  O20  1  0.260  0.293  0.789  1.0
  O  O21  1  0.741  0.956  0.815  1.0
  O  O22  1  0.741  0.533  0.828  1.0
  O  O23  1  0.062  0.766  0.913  1.0
  O  O24  1  0.438  0.771  0.910  1.0
  O  O25  1  0.743  0.135  0.965  1.0
  O  O26  1  0.261  0.417  0.983  1.0
  O  O27  1  0.739  0.583  0.017  1.0
  O  O28  1  0.257  0.865  0.035  1.0
  O  O29  1  0.562  0.229  0.090  1.0
  O  O30  1  0.938  0.234  0.087  1.0
  O  O31  1  0.259  0.467  0.172  1.0
  O  O32  1  0.259  0.044  0.185  1.0
  O  O33  1  0.740  0.707  0.211  1.0
  O  O34  1  0.240  0.293  0.289  1.0
  O  O35  1  0.759  0.956  0.315  1.0
  O  O36  1  0.759  0.533  0.328  1.0
  O  O37  1  0.062  0.771  0.410  1.0
  O  O38  1  0.438  0.766  0.413  1.0
  O  O39  1  0.757  0.135  0.465  1.0
  O  O40  1  0.239  0.417  0.483  1.0
  O  O41  1  0.761  0.583  0.517  1.0
  O  O42  1  0.243  0.865  0.535  1.0
  O  O43  1  0.562  0.234  0.587  1.0
  O  O44  1  0.938  0.229  0.590  1.0
  O  O45  1  0.241  0.467  0.672  1.0
  O  O46  1  0.241  0.044  0.685  1.0
  O  O47  1  0.760  0.707  0.711  1.0
[/CIF]
.