The structure described by Na2FeCPO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. 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(4) 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 33-48°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(1) atom. In the second O site, O(2) is bonded in a 1-coordinate 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 4-coordinate 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 1-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), 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 Crystallographic Information File (CIF) [CIF]
data_Na2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.304
_cell_length_b   6.554
_cell_length_c   8.910
_cell_angle_alpha   86.952
_cell_angle_beta   88.592
_cell_angle_gamma   89.534
_symmetry_Int_Tables_number   1
_cell_volume   309.210
_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  0.287  0.758  0.933  1.0
  C  C1  1  0.713  0.242  0.067  1.0
  Fe  Fe2  1  0.221  0.734  0.655  1.0
  Fe  Fe3  1  0.779  0.266  0.345  1.0
  Na  Na4  1  0.230  0.284  0.916  1.0
  Na  Na5  1  0.770  0.716  0.084  1.0
  Na  Na6  1  0.749  0.009  0.736  1.0
  Na  Na7  1  0.251  0.991  0.264  1.0
  O  O8  1  0.677  0.213  0.930  1.0
  O  O9  1  0.323  0.787  0.070  1.0
  O  O10  1  0.060  0.736  0.879  1.0
  O  O11  1  0.940  0.264  0.121  1.0
  O  O12  1  0.472  0.743  0.834  1.0
  O  O13  1  0.528  0.257  0.166  1.0
  O  O14  1  0.209  0.056  0.683  1.0
  O  O15  1  0.791  0.944  0.317  1.0
  O  O16  1  0.231  0.432  0.666  1.0
  O  O17  1  0.769  0.568  0.334  1.0
  O  O18  1  0.882  0.757  0.569  1.0
  O  O19  1  0.118  0.243  0.431  1.0
  O  O20  1  0.562  0.225  0.526  1.0
  O  O21  1  0.438  0.775  0.474  1.0
  P  P22  1  0.278  0.241  0.573  1.0
  P  P23  1  0.722  0.759  0.427  1.0
[/CIF]
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The structure described by Na2FeCPO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. 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(4) 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 33-48°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(1) atom. In the second O site, O(2) is bonded in a 1-coordinate 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 4-coordinate 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 1-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), 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 Crystallographic Information File (CIF) [CIF]
data_Na2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.304
_cell_length_b   6.554
_cell_length_c   8.910
_cell_angle_alpha   86.952
_cell_angle_beta   88.592
_cell_angle_gamma   89.534
_symmetry_Int_Tables_number   1
_cell_volume   309.210
_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  0.287  0.758  0.933  1.0
  C  C1  1  0.713  0.242  0.067  1.0
  Fe  Fe2  1  0.221  0.734  0.655  1.0
  Fe  Fe3  1  0.779  0.266  0.345  1.0
  Na  Na4  1  0.230  0.284  0.916  1.0
  Na  Na5  1  0.770  0.716  0.084  1.0
  Na  Na6  1  0.749  0.009  0.736  1.0
  Na  Na7  1  0.251  0.991  0.264  1.0
  O  O8  1  0.677  0.213  0.930  1.0
  O  O9  1  0.323  0.787  0.070  1.0
  O  O10  1  0.060  0.736  0.879  1.0
  O  O11  1  0.940  0.264  0.121  1.0
  O  O12  1  0.472  0.743  0.834  1.0
  O  O13  1  0.528  0.257  0.166  1.0
  O  O14  1  0.209  0.056  0.683  1.0
  O  O15  1  0.791  0.944  0.317  1.0
  O  O16  1  0.231  0.432  0.666  1.0
  O  O17  1  0.769  0.568  0.334  1.0
  O  O18  1  0.882  0.757  0.569  1.0
  O  O19  1  0.118  0.243  0.431  1.0
  O  O20  1  0.562  0.225  0.526  1.0
  O  O21  1  0.438  0.775  0.474  1.0
  P  P22  1  0.278  0.241  0.573  1.0
  P  P23  1  0.722  0.759  0.427  1.0
[/CIF]
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