The structure described by Na5LiFe2P2(CO7)2 crystallizes in the monoclinic Pc space group. There are five 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(4), one O(5), one O(6), and one O(7) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(8), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), and two equivalent O(14) atoms. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(8), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom to form distorted 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(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 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(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(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. 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(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and one C(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(5), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(2), one Na(3), one Na(5), one Fe(1), and one C(1) atom to form distorted ONa3FeC trigonal bipyramids that share  a cornercorner with one O(9)NaLiFeP tetrahedra and corners with two equivalent O(6)Na2FeP tetrahedra. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), 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), one Na(2), one Na(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Na(2), one Na(3), one Fe(2), and one P(1) atom to form distorted ONa2FeP tetrahedra that share  a cornercorner with one O(12)Na2LiFeC trigonal bipyramid and corners with two equivalent O(3)Na3FeC trigonal bipyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(3), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Li(1), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded to one Na(4), one Li(1), one Fe(1), and one P(2) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(3)Na3FeC trigonal bipyramid and corners with two equivalent O(12)Na2LiFeC trigonal bipyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(4), one Na(5), one Li(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(4), one Li(1), one Fe(2), and one C(2) atom to form distorted ONa2LiFeC trigonal bipyramids that share  a cornercorner with one O(6)Na2FeP tetrahedra and corners with two equivalent O(9)NaLiFeP tetrahedra. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Na(1), one Na(4), one Li(1), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Na(4), two equivalent Na(5), one Li(1), and one C(1) atom. is represented by the CIF file [CIF]
data_Na5LiFe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.590
_cell_length_b   8.987
_cell_length_c   10.398
_cell_angle_alpha   88.852
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   615.739
_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  0.497  0.082  0.880  1.0
  Na  Na1  1  0.503  0.082  0.380  1.0
  Na  Na2  1  0.251  0.261  0.625  1.0
  Na  Na3  1  0.749  0.261  0.625  1.0
  Na  Na4  1  0.251  0.261  0.125  1.0
  Na  Na5  1  0.749  0.261  0.125  1.0
  Na  Na6  1  0.752  0.740  0.875  1.0
  Na  Na7  1  0.248  0.740  0.375  1.0
  Na  Na8  1  0.000  0.916  0.620  1.0
  Na  Na9  1  1.000  0.916  0.120  1.0
  Li  Li10  1  0.246  0.729  0.877  1.0
  Li  Li11  1  0.754  0.729  0.377  1.0
  Fe  Fe12  1  1.000  0.356  0.893  1.0
  Fe  Fe13  1  0.000  0.356  0.393  1.0
  Fe  Fe14  1  0.502  0.647  0.607  1.0
  Fe  Fe15  1  0.498  0.647  0.107  1.0
  P  P16  1  0.496  0.417  0.849  1.0
  P  P17  1  0.504  0.417  0.349  1.0
  P  P18  1  0.004  0.589  0.650  1.0
  P  P19  1  0.996  0.589  0.150  1.0
  C  C20  1  0.007  0.055  0.866  1.0
  C  C21  1  0.993  0.055  0.366  1.0
  C  C22  1  0.498  0.940  0.636  1.0
  C  C23  1  0.502  0.940  0.136  1.0
  O  O24  1  0.500  0.084  0.643  1.0
  O  O25  1  0.500  0.084  0.143  1.0
  O  O26  1  0.999  0.120  0.977  1.0
  O  O27  1  0.001  0.120  0.477  1.0
  O  O28  1  0.999  0.137  0.762  1.0
  O  O29  1  0.001  0.137  0.262  1.0
  O  O30  1  0.311  0.318  0.890  1.0
  O  O31  1  0.687  0.327  0.894  1.0
  O  O32  1  0.313  0.327  0.394  1.0
  O  O33  1  0.689  0.318  0.390  1.0
  O  O34  1  0.500  0.434  0.700  1.0
  O  O35  1  0.000  0.433  0.589  1.0
  O  O36  1  0.500  0.434  0.200  1.0
  O  O37  1  1.000  0.433  0.089  1.0
  O  O38  1  0.484  0.573  0.910  1.0
  O  O39  1  0.012  0.573  0.800  1.0
  O  O40  1  0.516  0.573  0.410  1.0
  O  O41  1  0.988  0.573  0.300  1.0
  O  O42  1  0.815  0.683  0.608  1.0
  O  O43  1  0.190  0.682  0.603  1.0
  O  O44  1  0.810  0.682  0.103  1.0
  O  O45  1  0.185  0.683  0.108  1.0
  O  O46  1  0.494  0.856  0.740  1.0
  O  O47  1  0.506  0.856  0.240  1.0
  O  O48  1  0.501  0.878  0.523  1.0
  O  O49  1  0.499  0.878  0.023  1.0
  O  O50  1  0.021  0.911  0.860  1.0
  O  O51  1  0.979  0.911  0.360  1.0
[/CIF]
.
The structure described by Na5LiFe2P2(CO7)2 crystallizes in the monoclinic Pc space group. There are five 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(4), one O(5), one O(6), and one O(7) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(8), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), and two equivalent O(14) atoms. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(8), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom to form distorted 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(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 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(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(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. 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(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and one C(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(5), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(2), one Na(3), one Na(5), one Fe(1), and one C(1) atom to form distorted ONa3FeC trigonal bipyramids that share  a cornercorner with one O(9)NaLiFeP tetrahedra and corners with two equivalent O(6)Na2FeP tetrahedra. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), 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), one Na(2), one Na(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Na(2), one Na(3), one Fe(2), and one P(1) atom to form distorted ONa2FeP tetrahedra that share  a cornercorner with one O(12)Na2LiFeC trigonal bipyramid and corners with two equivalent O(3)Na3FeC trigonal bipyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(3), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Li(1), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded to one Na(4), one Li(1), one Fe(1), and one P(2) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(3)Na3FeC trigonal bipyramid and corners with two equivalent O(12)Na2LiFeC trigonal bipyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(4), one Na(5), one Li(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded to one Na(1), one Na(4), one Li(1), one Fe(2), and one C(2) atom to form distorted ONa2LiFeC trigonal bipyramids that share  a cornercorner with one O(6)Na2FeP tetrahedra and corners with two equivalent O(9)NaLiFeP tetrahedra. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Na(1), one Na(4), one Li(1), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Na(4), two equivalent Na(5), one Li(1), and one C(1) atom. is represented by the CIF file [CIF]
data_Na5LiFe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.590
_cell_length_b   8.987
_cell_length_c   10.398
_cell_angle_alpha   88.852
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   615.739
_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  0.497  0.082  0.880  1.0
  Na  Na1  1  0.503  0.082  0.380  1.0
  Na  Na2  1  0.251  0.261  0.625  1.0
  Na  Na3  1  0.749  0.261  0.625  1.0
  Na  Na4  1  0.251  0.261  0.125  1.0
  Na  Na5  1  0.749  0.261  0.125  1.0
  Na  Na6  1  0.752  0.740  0.875  1.0
  Na  Na7  1  0.248  0.740  0.375  1.0
  Na  Na8  1  0.000  0.916  0.620  1.0
  Na  Na9  1  1.000  0.916  0.120  1.0
  Li  Li10  1  0.246  0.729  0.877  1.0
  Li  Li11  1  0.754  0.729  0.377  1.0
  Fe  Fe12  1  1.000  0.356  0.893  1.0
  Fe  Fe13  1  0.000  0.356  0.393  1.0
  Fe  Fe14  1  0.502  0.647  0.607  1.0
  Fe  Fe15  1  0.498  0.647  0.107  1.0
  P  P16  1  0.496  0.417  0.849  1.0
  P  P17  1  0.504  0.417  0.349  1.0
  P  P18  1  0.004  0.589  0.650  1.0
  P  P19  1  0.996  0.589  0.150  1.0
  C  C20  1  0.007  0.055  0.866  1.0
  C  C21  1  0.993  0.055  0.366  1.0
  C  C22  1  0.498  0.940  0.636  1.0
  C  C23  1  0.502  0.940  0.136  1.0
  O  O24  1  0.500  0.084  0.643  1.0
  O  O25  1  0.500  0.084  0.143  1.0
  O  O26  1  0.999  0.120  0.977  1.0
  O  O27  1  0.001  0.120  0.477  1.0
  O  O28  1  0.999  0.137  0.762  1.0
  O  O29  1  0.001  0.137  0.262  1.0
  O  O30  1  0.311  0.318  0.890  1.0
  O  O31  1  0.687  0.327  0.894  1.0
  O  O32  1  0.313  0.327  0.394  1.0
  O  O33  1  0.689  0.318  0.390  1.0
  O  O34  1  0.500  0.434  0.700  1.0
  O  O35  1  0.000  0.433  0.589  1.0
  O  O36  1  0.500  0.434  0.200  1.0
  O  O37  1  1.000  0.433  0.089  1.0
  O  O38  1  0.484  0.573  0.910  1.0
  O  O39  1  0.012  0.573  0.800  1.0
  O  O40  1  0.516  0.573  0.410  1.0
  O  O41  1  0.988  0.573  0.300  1.0
  O  O42  1  0.815  0.683  0.608  1.0
  O  O43  1  0.190  0.682  0.603  1.0
  O  O44  1  0.810  0.682  0.103  1.0
  O  O45  1  0.185  0.683  0.108  1.0
  O  O46  1  0.494  0.856  0.740  1.0
  O  O47  1  0.506  0.856  0.240  1.0
  O  O48  1  0.501  0.878  0.523  1.0
  O  O49  1  0.499  0.878  0.023  1.0
  O  O50  1  0.021  0.911  0.860  1.0
  O  O51  1  0.979  0.911  0.360  1.0
[/CIF]
.