The material structure described by Na2LiFeCPO7 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(12), one O(13), 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(4) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(10) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(11) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(14), and one O(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(13), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(13) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-60°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-50°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Li(1), and one C(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Li(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(2), one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded to one Na(1), one Li(1), one Fe(1), and one P(1) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(9)Na2FeP tetrahedra, corners with two equivalent O(6)NaLiFeP tetrahedra, and  a cornercorner with one O(12)Na3FeC trigonal bipyramid. In the sixth O site, O(6) is bonded to one Na(2), one Li(1), one Fe(2), and one P(1) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(12)Na3FeC trigonal bipyramid and corners with two equivalent O(5)NaLiFeP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Li(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Na(3), one Na(4), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded to one Na(3), one Na(4), one Fe(1), and one P(2) atom to form distorted ONa2FeP tetrahedra that share corners with two equivalent O(12)Na3FeC trigonal bipyramids,  a cornercorner with one O(5)NaLiFeP trigonal pyramid, and  an edgeedge with one O(14)Na2LiC tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Na(3), one Li(2), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to two equivalent Na(4), one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(3), one Na(4), one Fe(2), and one C(2) atom to form distorted ONa3FeC trigonal bipyramids that share  a cornercorner with one O(6)NaLiFeP tetrahedra, corners with two equivalent O(9)Na2FeP tetrahedra, corners with two equivalent O(14)Na2LiC tetrahedra, and  a cornercorner with one O(5)NaLiFeP trigonal pyramid. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded to one Na(3), one Na(4), one Li(2), and one C(1) atom to form distorted ONa2LiC tetrahedra that share corners with two equivalent O(12)Na3FeC trigonal bipyramids and  an edgeedge with one O(9)Na2FeP tetrahedra. is represented by the CIF file [CIF]
data_Na2LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   6.655
_cell_length_c   8.861
_cell_angle_alpha   89.021
_cell_angle_beta   87.952
_cell_angle_gamma   89.861
_symmetry_Int_Tables_number   1
_cell_volume   304.075
_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
  Na  Na0  1  0.760  0.739  0.083  1.0
  Na  Na1  1  0.252  0.000  0.260  1.0
  Na  Na2  1  0.750  0.495  0.740  1.0
  Na  Na3  1  0.750  0.003  0.740  1.0
  Li  Li4  1  0.235  0.523  0.281  1.0
  Li  Li5  1  0.249  0.264  0.912  1.0
  Fe  Fe6  1  0.786  0.255  0.349  1.0
  Fe  Fe7  1  0.221  0.748  0.649  1.0
  P  P8  1  0.713  0.747  0.411  1.0
  P  P9  1  0.299  0.254  0.587  1.0
  C  C10  1  0.713  0.253  0.052  1.0
  C  C11  1  0.271  0.740  0.948  1.0
  O  O12  1  0.282  0.727  0.094  1.0
  O  O13  1  0.957  0.249  0.085  1.0
  O  O14  1  0.534  0.266  0.159  1.0
  O  O15  1  0.778  0.941  0.315  1.0
  O  O16  1  0.826  0.568  0.316  1.0
  O  O17  1  0.411  0.725  0.429  1.0
  O  O18  1  0.172  0.269  0.431  1.0
  O  O19  1  0.833  0.752  0.567  1.0
  O  O20  1  0.599  0.252  0.563  1.0
  O  O21  1  0.219  0.432  0.693  1.0
  O  O22  1  0.213  0.061  0.679  1.0
  O  O23  1  0.482  0.747  0.863  1.0
  O  O24  1  0.048  0.746  0.883  1.0
  O  O25  1  0.642  0.246  0.913  1.0
[/CIF]
.
The material structure described by Na2LiFeCPO7 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(12), one O(13), 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(4) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(10) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(11) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(14), and one O(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(13), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(13) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-60°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-50°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Li(1), and one C(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Li(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(2), one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded to one Na(1), one Li(1), one Fe(1), and one P(1) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(9)Na2FeP tetrahedra, corners with two equivalent O(6)NaLiFeP tetrahedra, and  a cornercorner with one O(12)Na3FeC trigonal bipyramid. In the sixth O site, O(6) is bonded to one Na(2), one Li(1), one Fe(2), and one P(1) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(12)Na3FeC trigonal bipyramid and corners with two equivalent O(5)NaLiFeP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Li(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Na(3), one Na(4), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded to one Na(3), one Na(4), one Fe(1), and one P(2) atom to form distorted ONa2FeP tetrahedra that share corners with two equivalent O(12)Na3FeC trigonal bipyramids,  a cornercorner with one O(5)NaLiFeP trigonal pyramid, and  an edgeedge with one O(14)Na2LiC tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Na(3), one Li(2), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to two equivalent Na(4), one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(3), one Na(4), one Fe(2), and one C(2) atom to form distorted ONa3FeC trigonal bipyramids that share  a cornercorner with one O(6)NaLiFeP tetrahedra, corners with two equivalent O(9)Na2FeP tetrahedra, corners with two equivalent O(14)Na2LiC tetrahedra, and  a cornercorner with one O(5)NaLiFeP trigonal pyramid. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded to one Na(3), one Na(4), one Li(2), and one C(1) atom to form distorted ONa2LiC tetrahedra that share corners with two equivalent O(12)Na3FeC trigonal bipyramids and  an edgeedge with one O(9)Na2FeP tetrahedra. is represented by the CIF file [CIF]
data_Na2LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   6.655
_cell_length_c   8.861
_cell_angle_alpha   89.021
_cell_angle_beta   87.952
_cell_angle_gamma   89.861
_symmetry_Int_Tables_number   1
_cell_volume   304.075
_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
  Na  Na0  1  0.760  0.739  0.083  1.0
  Na  Na1  1  0.252  0.000  0.260  1.0
  Na  Na2  1  0.750  0.495  0.740  1.0
  Na  Na3  1  0.750  0.003  0.740  1.0
  Li  Li4  1  0.235  0.523  0.281  1.0
  Li  Li5  1  0.249  0.264  0.912  1.0
  Fe  Fe6  1  0.786  0.255  0.349  1.0
  Fe  Fe7  1  0.221  0.748  0.649  1.0
  P  P8  1  0.713  0.747  0.411  1.0
  P  P9  1  0.299  0.254  0.587  1.0
  C  C10  1  0.713  0.253  0.052  1.0
  C  C11  1  0.271  0.740  0.948  1.0
  O  O12  1  0.282  0.727  0.094  1.0
  O  O13  1  0.957  0.249  0.085  1.0
  O  O14  1  0.534  0.266  0.159  1.0
  O  O15  1  0.778  0.941  0.315  1.0
  O  O16  1  0.826  0.568  0.316  1.0
  O  O17  1  0.411  0.725  0.429  1.0
  O  O18  1  0.172  0.269  0.431  1.0
  O  O19  1  0.833  0.752  0.567  1.0
  O  O20  1  0.599  0.252  0.563  1.0
  O  O21  1  0.219  0.432  0.693  1.0
  O  O22  1  0.213  0.061  0.679  1.0
  O  O23  1  0.482  0.747  0.863  1.0
  O  O24  1  0.048  0.746  0.883  1.0
  O  O25  1  0.642  0.246  0.913  1.0
[/CIF]
.