The material described by Na2FeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(7), one O(9), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(5), one O(8), and two equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(5), and two equivalent O(9) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(4), one O(6), and two equivalent O(10) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(13), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)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(2), 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(1), 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(12), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-43°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(14), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-43°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(3), two equivalent Na(1), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(4), two equivalent Na(2), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), one Na(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 Na(1), one Na(4), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(3), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(4), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(4), one Fe(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(3), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(4), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   6.527
_cell_length_c   8.966
_cell_angle_alpha   89.915
_cell_angle_beta   91.735
_cell_angle_gamma   89.966
_symmetry_Int_Tables_number   1
_cell_volume   309.564
_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  0.280  0.251  0.068  1.0
  C  C1  1  0.721  0.751  0.932  1.0
  Fe  Fe2  1  0.218  0.238  0.345  1.0
  Fe  Fe3  1  0.782  0.737  0.655  1.0
  Na  Na4  1  0.234  0.764  0.082  1.0
  Na  Na5  1  0.765  0.264  0.920  1.0
  Na  Na6  1  0.748  0.522  0.269  1.0
  Na  Na7  1  0.252  0.021  0.732  1.0
  O  O8  1  0.687  0.735  0.071  1.0
  O  O9  1  0.312  0.232  0.930  1.0
  O  O10  1  0.053  0.255  0.126  1.0
  O  O11  1  0.948  0.751  0.876  1.0
  O  O12  1  0.469  0.264  0.166  1.0
  O  O13  1  0.534  0.764  0.833  1.0
  O  O14  1  0.227  0.934  0.322  1.0
  O  O15  1  0.772  0.433  0.677  1.0
  O  O16  1  0.211  0.558  0.326  1.0
  O  O17  1  0.789  0.057  0.674  1.0
  O  O18  1  0.879  0.257  0.433  1.0
  O  O19  1  0.120  0.756  0.567  1.0
  O  O20  1  0.563  0.735  0.472  1.0
  O  O21  1  0.436  0.234  0.527  1.0
  P  P22  1  0.278  0.746  0.425  1.0
  P  P23  1  0.722  0.246  0.574  1.0
[/CIF]
.
The material described by Na2FeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(7), one O(9), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(5), one O(8), and two equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(5), and two equivalent O(9) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(4), one O(6), and two equivalent O(10) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(13), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)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(2), 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(1), 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(12), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-43°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(14), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-43°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(3), two equivalent Na(1), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(4), two equivalent Na(2), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), one Na(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 Na(1), one Na(4), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(3), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(4), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(4), one Fe(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(3), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(4), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   6.527
_cell_length_c   8.966
_cell_angle_alpha   89.915
_cell_angle_beta   91.735
_cell_angle_gamma   89.966
_symmetry_Int_Tables_number   1
_cell_volume   309.564
_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  0.280  0.251  0.068  1.0
  C  C1  1  0.721  0.751  0.932  1.0
  Fe  Fe2  1  0.218  0.238  0.345  1.0
  Fe  Fe3  1  0.782  0.737  0.655  1.0
  Na  Na4  1  0.234  0.764  0.082  1.0
  Na  Na5  1  0.765  0.264  0.920  1.0
  Na  Na6  1  0.748  0.522  0.269  1.0
  Na  Na7  1  0.252  0.021  0.732  1.0
  O  O8  1  0.687  0.735  0.071  1.0
  O  O9  1  0.312  0.232  0.930  1.0
  O  O10  1  0.053  0.255  0.126  1.0
  O  O11  1  0.948  0.751  0.876  1.0
  O  O12  1  0.469  0.264  0.166  1.0
  O  O13  1  0.534  0.764  0.833  1.0
  O  O14  1  0.227  0.934  0.322  1.0
  O  O15  1  0.772  0.433  0.677  1.0
  O  O16  1  0.211  0.558  0.326  1.0
  O  O17  1  0.789  0.057  0.674  1.0
  O  O18  1  0.879  0.257  0.433  1.0
  O  O19  1  0.120  0.756  0.567  1.0
  O  O20  1  0.563  0.735  0.472  1.0
  O  O21  1  0.436  0.234  0.527  1.0
  P  P22  1  0.278  0.746  0.425  1.0
  P  P23  1  0.722  0.246  0.574  1.0
[/CIF]
.