The material described by NaLi2FeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(23), one O(26), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(24), one O(25), and one O(28) atom. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(24), one O(25), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-90°. In the third Li site, Li(3) is bonded to one O(13), one O(14), one O(2), one O(6), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-88°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(21), one O(23), and one O(27) atom. In the fifth Li site, Li(5) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-90°. In the sixth Li site, Li(6) is bonded to one O(17), one O(18), one O(20), one O(24), and one O(28) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-88°. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(19), one O(20), one O(27), one O(4), and one O(5) atom. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(21), one O(22), one O(28), one O(3), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(16), one O(3), one O(5), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(18), one O(4), one O(6), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(25) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(21), one O(22), one O(24), and one O(26) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), 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(28), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  a cornercorner with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-63°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(17), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. In the third P site, P(3) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-61°. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-61°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Li(2), and one C(3) atom to form a mixture of distorted corner and edge-sharing ONa2LiC trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(3), one Li(1), one Li(3), and one C(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(3), one Li(8), 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(2), one Li(7), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one Li(2), one Li(7), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Na(3), one Li(3), one Li(8), one Fe(2), and one C(2) atom. In the seventh O site, O(7) 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 eighth O site, O(8) is bonded to one Na(1), one Li(3), one Fe(1), and one P(1) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(11)NaLiFeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra,  a cornercorner with one O(15)Li2FeP trigonal pyramid, and  a cornercorner with one O(1)Na2LiC trigonal pyramid. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Li(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Na(2), one Li(2), one Fe(3), and one P(1) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(15)Li2FeP trigonal pyramid,  a cornercorner with one O(8)NaLiFeP trigonal pyramid, and  an edgeedge with one O(1)Na2LiC trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Na(3), one Li(3), one Fe(4), and one P(2) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(24)NaLi2FeC trigonal bipyramid,  a cornercorner with one O(15)Li2FeP trigonal pyramid, and  a cornercorner with one O(8)NaLiFeP trigonal pyramid. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Li(3), one Fe(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded to one Li(4), one Li(5), one Fe(4), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)NaLiFeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra, corners with two equivalent O(16)Li2FeP tetrahedra, corners with two equivalent O(27)Li3C tetrahedra,  a cornercorner with one O(24)NaLi2FeC trigonal bipyramid, and  a cornercorner with one O(8)NaLiFeP trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(5), one Fe(1), and one P(3) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(8)NaLiFeP trigonal pyramid, corners with two equivalent O(15)Li2FeP trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Li(6), one Fe(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded to one Na(4), one Li(6), one Fe(2), and one P(4) atom to form distorted ONaLiFeP tetrahedra that share corners with two equivalent O(24)NaLi2FeC trigonal bipyramids and  an edgeedge with one O(28)NaLi2C tetrahedra. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(4), one Li(7), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(6), one Li(7), one Fe(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(4), one Li(4), one Li(8), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(5), one Li(8), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Na(1), one Li(4), one Li(5), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Na(4), one Li(1), one Li(6), one Fe(4), and one C(4) atom to form distorted ONaLi2FeC trigonal bipyramids that share  a cornercorner with one O(13)NaLiFeP tetrahedra, corners with two equivalent O(28)NaLi2C tetrahedra, corners with two equivalent O(18)NaLiFeP tetrahedra, and  a cornercorner with one O(15)Li2FeP trigonal pyramid. In the twenty-fifth O site, O(25) is bonded in a 2-coordinate geometry to one Na(4), one Li(1), one Fe(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(1), one Fe(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded to one Li(4), one Li(5), one Li(7), and one C(1) atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra. In the twenty-eighth O site, O(28) is bonded to one Na(4), one Li(6), one Li(8), and one C(2) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(24)NaLi2FeC trigonal bipyramids and  an edgeedge with one O(18)NaLiFeP tetrahedra. is represented by the CIF file [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   8.633
_cell_length_c   10.161
_cell_angle_alpha   92.579
_cell_angle_beta   90.272
_cell_angle_gamma   90.637
_symmetry_Int_Tables_number   1
_cell_volume   576.695
_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  0.262  0.084  0.121  1.0
  Na  Na1  1  0.999  0.257  0.376  1.0
  Na  Na2  1  1.000  0.256  0.872  1.0
  Na  Na3  1  0.502  0.744  0.625  1.0
  Li  Li4  1  0.254  0.081  0.624  1.0
  Li  Li5  1  0.478  0.277  0.384  1.0
  Li  Li6  1  0.483  0.274  0.876  1.0
  Li  Li7  1  0.519  0.729  0.121  1.0
  Li  Li8  1  0.978  0.727  0.120  1.0
  Li  Li9  1  0.987  0.731  0.622  1.0
  Li  Li10  1  0.743  0.913  0.374  1.0
  Li  Li11  1  0.748  0.910  0.876  1.0
  Fe  Fe12  1  0.746  0.346  0.108  1.0
  Fe  Fe13  1  0.745  0.346  0.608  1.0
  Fe  Fe14  1  0.245  0.657  0.392  1.0
  Fe  Fe15  1  0.250  0.654  0.893  1.0
  P  P16  1  0.255  0.419  0.148  1.0
  P  P17  1  0.248  0.408  0.647  1.0
  P  P18  1  0.744  0.594  0.353  1.0
  P  P19  1  0.751  0.590  0.854  1.0
  C  C20  1  0.748  0.038  0.138  1.0
  C  C21  1  0.756  0.043  0.641  1.0
  C  C22  1  0.258  0.958  0.365  1.0
  C  C23  1  0.256  0.951  0.854  1.0
  O  O24  1  0.279  0.105  0.348  1.0
  O  O25  1  0.276  0.099  0.838  1.0
  O  O26  1  0.755  0.084  0.018  1.0
  O  O27  1  0.753  0.083  0.519  1.0
  O  O28  1  0.741  0.141  0.235  1.0
  O  O29  1  0.732  0.148  0.736  1.0
  O  O30  1  0.060  0.324  0.108  1.0
  O  O31  1  0.434  0.321  0.090  1.0
  O  O32  1  0.059  0.302  0.614  1.0
  O  O33  1  0.431  0.313  0.589  1.0
  O  O34  1  0.272  0.432  0.301  1.0
  O  O35  1  0.731  0.430  0.410  1.0
  O  O36  1  0.273  0.429  0.800  1.0
  O  O37  1  0.731  0.427  0.911  1.0
  O  O38  1  0.255  0.585  0.095  1.0
  O  O39  1  0.754  0.575  0.199  1.0
  O  O40  1  0.230  0.569  0.588  1.0
  O  O41  1  0.770  0.571  0.701  1.0
  O  O42  1  0.561  0.698  0.392  1.0
  O  O43  1  0.932  0.689  0.407  1.0
  O  O44  1  0.566  0.696  0.892  1.0
  O  O45  1  0.937  0.683  0.913  1.0
  O  O46  1  0.240  0.860  0.264  1.0
  O  O47  1  0.236  0.856  0.751  1.0
  O  O48  1  0.255  0.906  0.484  1.0
  O  O49  1  0.255  0.894  0.970  1.0
  O  O50  1  0.748  0.892  0.163  1.0
  O  O51  1  0.781  0.900  0.671  1.0
[/CIF]
.
The material described by NaLi2FeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(23), one O(26), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(24), one O(25), and one O(28) atom. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(24), one O(25), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-90°. In the third Li site, Li(3) is bonded to one O(13), one O(14), one O(2), one O(6), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-88°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(21), one O(23), and one O(27) atom. In the fifth Li site, Li(5) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-90°. In the sixth Li site, Li(6) is bonded to one O(17), one O(18), one O(20), one O(24), and one O(28) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-88°. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(19), one O(20), one O(27), one O(4), and one O(5) atom. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(21), one O(22), one O(28), one O(3), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(16), one O(3), one O(5), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(18), one O(4), one O(6), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(25) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(21), one O(22), one O(24), and one O(26) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), 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(28), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  a cornercorner with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-63°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(17), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. In the third P site, P(3) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-61°. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-61°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Li(2), and one C(3) atom to form a mixture of distorted corner and edge-sharing ONa2LiC trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(3), one Li(1), one Li(3), and one C(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(3), one Li(8), 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(2), one Li(7), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one Li(2), one Li(7), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Na(3), one Li(3), one Li(8), one Fe(2), and one C(2) atom. In the seventh O site, O(7) 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 eighth O site, O(8) is bonded to one Na(1), one Li(3), one Fe(1), and one P(1) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(11)NaLiFeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra,  a cornercorner with one O(15)Li2FeP trigonal pyramid, and  a cornercorner with one O(1)Na2LiC trigonal pyramid. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Li(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Na(2), one Li(2), one Fe(3), and one P(1) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(15)Li2FeP trigonal pyramid,  a cornercorner with one O(8)NaLiFeP trigonal pyramid, and  an edgeedge with one O(1)Na2LiC trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Na(3), one Li(3), one Fe(4), and one P(2) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(24)NaLi2FeC trigonal bipyramid,  a cornercorner with one O(15)Li2FeP trigonal pyramid, and  a cornercorner with one O(8)NaLiFeP trigonal pyramid. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Li(3), one Fe(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded to one Li(4), one Li(5), one Fe(4), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)NaLiFeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra, corners with two equivalent O(16)Li2FeP tetrahedra, corners with two equivalent O(27)Li3C tetrahedra,  a cornercorner with one O(24)NaLi2FeC trigonal bipyramid, and  a cornercorner with one O(8)NaLiFeP trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(5), one Fe(1), and one P(3) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(8)NaLiFeP trigonal pyramid, corners with two equivalent O(15)Li2FeP trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Li(6), one Fe(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded to one Na(4), one Li(6), one Fe(2), and one P(4) atom to form distorted ONaLiFeP tetrahedra that share corners with two equivalent O(24)NaLi2FeC trigonal bipyramids and  an edgeedge with one O(28)NaLi2C tetrahedra. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(4), one Li(7), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(6), one Li(7), one Fe(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(4), one Li(4), one Li(8), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(5), one Li(8), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Na(1), one Li(4), one Li(5), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Na(4), one Li(1), one Li(6), one Fe(4), and one C(4) atom to form distorted ONaLi2FeC trigonal bipyramids that share  a cornercorner with one O(13)NaLiFeP tetrahedra, corners with two equivalent O(28)NaLi2C tetrahedra, corners with two equivalent O(18)NaLiFeP tetrahedra, and  a cornercorner with one O(15)Li2FeP trigonal pyramid. In the twenty-fifth O site, O(25) is bonded in a 2-coordinate geometry to one Na(4), one Li(1), one Fe(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(1), one Fe(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded to one Li(4), one Li(5), one Li(7), and one C(1) atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra. In the twenty-eighth O site, O(28) is bonded to one Na(4), one Li(6), one Li(8), and one C(2) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(24)NaLi2FeC trigonal bipyramids and  an edgeedge with one O(18)NaLiFeP tetrahedra. is represented by the CIF file [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   8.633
_cell_length_c   10.161
_cell_angle_alpha   92.579
_cell_angle_beta   90.272
_cell_angle_gamma   90.637
_symmetry_Int_Tables_number   1
_cell_volume   576.695
_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  0.262  0.084  0.121  1.0
  Na  Na1  1  0.999  0.257  0.376  1.0
  Na  Na2  1  1.000  0.256  0.872  1.0
  Na  Na3  1  0.502  0.744  0.625  1.0
  Li  Li4  1  0.254  0.081  0.624  1.0
  Li  Li5  1  0.478  0.277  0.384  1.0
  Li  Li6  1  0.483  0.274  0.876  1.0
  Li  Li7  1  0.519  0.729  0.121  1.0
  Li  Li8  1  0.978  0.727  0.120  1.0
  Li  Li9  1  0.987  0.731  0.622  1.0
  Li  Li10  1  0.743  0.913  0.374  1.0
  Li  Li11  1  0.748  0.910  0.876  1.0
  Fe  Fe12  1  0.746  0.346  0.108  1.0
  Fe  Fe13  1  0.745  0.346  0.608  1.0
  Fe  Fe14  1  0.245  0.657  0.392  1.0
  Fe  Fe15  1  0.250  0.654  0.893  1.0
  P  P16  1  0.255  0.419  0.148  1.0
  P  P17  1  0.248  0.408  0.647  1.0
  P  P18  1  0.744  0.594  0.353  1.0
  P  P19  1  0.751  0.590  0.854  1.0
  C  C20  1  0.748  0.038  0.138  1.0
  C  C21  1  0.756  0.043  0.641  1.0
  C  C22  1  0.258  0.958  0.365  1.0
  C  C23  1  0.256  0.951  0.854  1.0
  O  O24  1  0.279  0.105  0.348  1.0
  O  O25  1  0.276  0.099  0.838  1.0
  O  O26  1  0.755  0.084  0.018  1.0
  O  O27  1  0.753  0.083  0.519  1.0
  O  O28  1  0.741  0.141  0.235  1.0
  O  O29  1  0.732  0.148  0.736  1.0
  O  O30  1  0.060  0.324  0.108  1.0
  O  O31  1  0.434  0.321  0.090  1.0
  O  O32  1  0.059  0.302  0.614  1.0
  O  O33  1  0.431  0.313  0.589  1.0
  O  O34  1  0.272  0.432  0.301  1.0
  O  O35  1  0.731  0.430  0.410  1.0
  O  O36  1  0.273  0.429  0.800  1.0
  O  O37  1  0.731  0.427  0.911  1.0
  O  O38  1  0.255  0.585  0.095  1.0
  O  O39  1  0.754  0.575  0.199  1.0
  O  O40  1  0.230  0.569  0.588  1.0
  O  O41  1  0.770  0.571  0.701  1.0
  O  O42  1  0.561  0.698  0.392  1.0
  O  O43  1  0.932  0.689  0.407  1.0
  O  O44  1  0.566  0.696  0.892  1.0
  O  O45  1  0.937  0.683  0.913  1.0
  O  O46  1  0.240  0.860  0.264  1.0
  O  O47  1  0.236  0.856  0.751  1.0
  O  O48  1  0.255  0.906  0.484  1.0
  O  O49  1  0.255  0.894  0.970  1.0
  O  O50  1  0.748  0.892  0.163  1.0
  O  O51  1  0.781  0.900  0.671  1.0
[/CIF]
.