The compound 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 6-coordinate geometry to one O(1), one O(2), 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 6-coordinate geometry to one O(1), one O(10), one O(2), one O(24), one O(25), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(19), 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 to one O(1), one O(11), one O(12), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(10), one O(11), and one O(12) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(13), one O(14), one O(2), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(21), 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(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 are 92°. 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(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 are 91°. 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 4-coordinate geometry to one O(21), one O(22), one O(28), and one O(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(14), one O(16), one O(3), one O(5), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(18), one O(4), one O(6), and one O(9) atom. 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(1)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(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,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-65°. 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,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-61°. 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 corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)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 41-50°. 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 corners with two equivalent Fe(4)O6 octahedra,  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 40-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(1), one Li(2), and one C(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(3), and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees 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 distorted bent 120 degrees geometry to one Li(7), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(1), one Li(7), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(3), one Fe(2), and one C(2) atom. In the seventh O site, O(7) 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(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra,  a cornercorner with one O(15)Li2FeP trigonal pyramid, and  an edgeedge with one O(14)NaLiFeP trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Na(2), one Li(1), one Fe(2), and one P(2) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra,  a cornercorner with one O(18)NaLiFeP tetrahedra,  a cornercorner with one O(24)Na2LiFeC trigonal bipyramid, and  a cornercorner with one O(17)NaLiFeP trigonal pyramid. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Li(2), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Fe(3), and one P(1) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(15)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(17)NaLiFeP trigonal pyramid,  a cornercorner with one O(7)NaLiFeP trigonal pyramid, and  a cornercorner with one O(9)NaLiFeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), 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)Na2LiFeC trigonal bipyramid,  a cornercorner with one O(15)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(17)NaLiFeP trigonal pyramid,  a cornercorner with one O(7)NaLiFeP trigonal pyramid,  a cornercorner with one O(9)NaLiFeP trigonal pyramid, and corners with two equivalent O(14)NaLiFeP trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Na(3), one Li(3), one Fe(1), and one P(4) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(18)NaLiFeP tetrahedra, corners with two equivalent O(13)NaLiFeP tetrahedra,  a cornercorner with one O(22)Li2FeP trigonal pyramid, and  an edgeedge with one O(7)NaLiFeP trigonal pyramid. 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)Li2FeP 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)Na2LiFeC trigonal bipyramid,  a cornercorner with one O(7)NaLiFeP trigonal pyramid, and  an edgeedge with one O(22)Li2FeP 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 OLi2FeP tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(14)NaLiFeP trigonal pyramid,  a cornercorner with one O(7)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 to one Na(4), one Li(6), one Fe(3), and one P(2) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra, corners with two equivalent O(28)NaLi2C tetrahedra, corners with two equivalent O(18)NaLiFeP tetrahedra,  a cornercorner with one O(9)NaLiFeP trigonal pyramid,  an edgeedge with one O(24)Na2LiFeC trigonal bipyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. 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)Na2LiFeC trigonal bipyramids,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(14)NaLiFeP trigonal pyramid,  a cornercorner with one O(9)NaLiFeP trigonal pyramid, corners with two equivalent O(17)NaLiFeP trigonal pyramids, 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 to one Li(6), one Li(7), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra,  a cornercorner with one O(18)NaLiFeP tetrahedra,  a cornercorner with one O(24)Na2LiFeC trigonal bipyramid, and  an edgeedge with one O(17)NaLiFeP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(4), one Li(8), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded to one Li(5), one Li(8), one Fe(4), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra,  a cornercorner with one O(18)NaLiFeP tetrahedra,  a cornercorner with one O(24)Na2LiFeC trigonal bipyramid,  a cornercorner with one O(14)NaLiFeP trigonal pyramid, and  an edgeedge with one O(15)Li2FeP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Na(1), one Li(5), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Na(2), one Na(4), one Li(6), one Fe(4), and one C(4) atom to form distorted ONa2LiFeC 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,  a cornercorner with one O(15)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(9)NaLiFeP trigonal pyramid, and  an edgeedge with one O(17)NaLiFeP trigonal pyramid. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), 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 edge and corner-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)Na2LiFeC trigonal bipyramids,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid, corners with two equivalent O(17)NaLiFeP trigonal pyramids, and  an edgeedge with one O(18)NaLiFeP tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.574
_cell_length_b   8.683
_cell_length_c   10.220
_cell_angle_alpha   87.295
_cell_angle_beta   89.700
_cell_angle_gamma   89.223
_symmetry_Int_Tables_number   1
_cell_volume   582.639
_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  0.754  0.914  0.121  1.0
  Na  Na1  1  0.766  0.914  0.621  1.0
  Na  Na2  1  0.496  0.745  0.878  1.0
  Na  Na3  1  0.497  0.256  0.625  1.0
  Li  Li4  1  0.971  0.720  0.382  1.0
  Li  Li5  1  0.532  0.721  0.381  1.0
  Li  Li6  1  0.971  0.718  0.890  1.0
  Li  Li7  1  0.477  0.272  0.119  1.0
  Li  Li8  1  0.017  0.271  0.120  1.0
  Li  Li9  1  0.026  0.277  0.620  1.0
  Li  Li10  1  0.240  0.091  0.373  1.0
  Li  Li11  1  0.219  0.097  0.877  1.0
  Fe  Fe12  1  0.241  0.651  0.117  1.0
  Fe  Fe13  1  0.253  0.654  0.602  1.0
  Fe  Fe14  1  0.760  0.343  0.389  1.0
  Fe  Fe15  1  0.750  0.348  0.895  1.0
  P  P16  1  0.746  0.581  0.149  1.0
  P  P17  1  0.763  0.581  0.639  1.0
  P  P18  1  0.254  0.411  0.349  1.0
  P  P19  1  0.241  0.417  0.859  1.0
  C  C20  1  0.248  0.963  0.137  1.0
  C  C21  1  0.239  0.958  0.641  1.0
  C  C22  1  0.754  0.043  0.361  1.0
  C  C23  1  0.762  0.051  0.862  1.0
  O  O24  1  0.745  0.893  0.355  1.0
  O  O25  1  0.779  0.902  0.855  1.0
  O  O26  1  0.251  0.929  0.014  1.0
  O  O27  1  0.248  0.926  0.518  1.0
  O  O28  1  0.235  0.853  0.228  1.0
  O  O29  1  0.249  0.845  0.731  1.0
  O  O30  1  0.928  0.675  0.092  1.0
  O  O31  1  0.555  0.677  0.107  1.0
  O  O32  1  0.942  0.681  0.583  1.0
  O  O33  1  0.567  0.670  0.591  1.0
  O  O34  1  0.758  0.571  0.302  1.0
  O  O35  1  0.253  0.577  0.399  1.0
  O  O36  1  0.770  0.573  0.792  1.0
  O  O37  1  0.227  0.578  0.917  1.0
  O  O38  1  0.743  0.416  0.099  1.0
  O  O39  1  0.238  0.422  0.196  1.0
  O  O40  1  0.774  0.417  0.589  1.0
  O  O41  1  0.232  0.433  0.706  1.0
  O  O42  1  0.448  0.318  0.390  1.0
  O  O43  1  0.077  0.311  0.408  1.0
  O  O44  1  0.437  0.327  0.902  1.0
  O  O45  1  0.065  0.310  0.911  1.0
  O  O46  1  0.769  0.131  0.255  1.0
  O  O47  1  0.756  0.141  0.757  1.0
  O  O48  1  0.749  0.108  0.473  1.0
  O  O49  1  0.751  0.113  0.975  1.0
  O  O50  1  0.255  0.106  0.171  1.0
  O  O51  1  0.220  0.099  0.678  1.0
[/CIF]
.
The compound 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 6-coordinate geometry to one O(1), one O(2), 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 6-coordinate geometry to one O(1), one O(10), one O(2), one O(24), one O(25), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(19), 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 to one O(1), one O(11), one O(12), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(10), one O(11), and one O(12) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(13), one O(14), one O(2), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(21), 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(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 are 92°. 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(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 are 91°. 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 4-coordinate geometry to one O(21), one O(22), one O(28), and one O(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(14), one O(16), one O(3), one O(5), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(18), one O(4), one O(6), and one O(9) atom. 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(1)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(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,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-65°. 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,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-61°. 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 corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)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 41-50°. 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 corners with two equivalent Fe(4)O6 octahedra,  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 40-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(1), one Li(2), and one C(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(3), and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees 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 distorted bent 120 degrees geometry to one Li(7), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(1), one Li(7), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(3), one Fe(2), and one C(2) atom. In the seventh O site, O(7) 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(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra,  a cornercorner with one O(15)Li2FeP trigonal pyramid, and  an edgeedge with one O(14)NaLiFeP trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Na(2), one Li(1), one Fe(2), and one P(2) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra,  a cornercorner with one O(18)NaLiFeP tetrahedra,  a cornercorner with one O(24)Na2LiFeC trigonal bipyramid, and  a cornercorner with one O(17)NaLiFeP trigonal pyramid. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Li(2), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Fe(3), and one P(1) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(15)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(17)NaLiFeP trigonal pyramid,  a cornercorner with one O(7)NaLiFeP trigonal pyramid, and  a cornercorner with one O(9)NaLiFeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), 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)Na2LiFeC trigonal bipyramid,  a cornercorner with one O(15)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(17)NaLiFeP trigonal pyramid,  a cornercorner with one O(7)NaLiFeP trigonal pyramid,  a cornercorner with one O(9)NaLiFeP trigonal pyramid, and corners with two equivalent O(14)NaLiFeP trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Na(3), one Li(3), one Fe(1), and one P(4) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(18)NaLiFeP tetrahedra, corners with two equivalent O(13)NaLiFeP tetrahedra,  a cornercorner with one O(22)Li2FeP trigonal pyramid, and  an edgeedge with one O(7)NaLiFeP trigonal pyramid. 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)Li2FeP 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)Na2LiFeC trigonal bipyramid,  a cornercorner with one O(7)NaLiFeP trigonal pyramid, and  an edgeedge with one O(22)Li2FeP 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 OLi2FeP tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(14)NaLiFeP trigonal pyramid,  a cornercorner with one O(7)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 to one Na(4), one Li(6), one Fe(3), and one P(2) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra, corners with two equivalent O(28)NaLi2C tetrahedra, corners with two equivalent O(18)NaLiFeP tetrahedra,  a cornercorner with one O(9)NaLiFeP trigonal pyramid,  an edgeedge with one O(24)Na2LiFeC trigonal bipyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. 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)Na2LiFeC trigonal bipyramids,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(14)NaLiFeP trigonal pyramid,  a cornercorner with one O(9)NaLiFeP trigonal pyramid, corners with two equivalent O(17)NaLiFeP trigonal pyramids, 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 to one Li(6), one Li(7), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra,  a cornercorner with one O(18)NaLiFeP tetrahedra,  a cornercorner with one O(24)Na2LiFeC trigonal bipyramid, and  an edgeedge with one O(17)NaLiFeP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(4), one Li(8), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded to one Li(5), one Li(8), one Fe(4), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra,  a cornercorner with one O(13)NaLiFeP tetrahedra,  a cornercorner with one O(18)NaLiFeP tetrahedra,  a cornercorner with one O(24)Na2LiFeC trigonal bipyramid,  a cornercorner with one O(14)NaLiFeP trigonal pyramid, and  an edgeedge with one O(15)Li2FeP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Na(1), one Li(5), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Na(2), one Na(4), one Li(6), one Fe(4), and one C(4) atom to form distorted ONa2LiFeC 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,  a cornercorner with one O(15)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(9)NaLiFeP trigonal pyramid, and  an edgeedge with one O(17)NaLiFeP trigonal pyramid. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), 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 edge and corner-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)Na2LiFeC trigonal bipyramids,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid, corners with two equivalent O(17)NaLiFeP trigonal pyramids, and  an edgeedge with one O(18)NaLiFeP tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.574
_cell_length_b   8.683
_cell_length_c   10.220
_cell_angle_alpha   87.295
_cell_angle_beta   89.700
_cell_angle_gamma   89.223
_symmetry_Int_Tables_number   1
_cell_volume   582.639
_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  0.754  0.914  0.121  1.0
  Na  Na1  1  0.766  0.914  0.621  1.0
  Na  Na2  1  0.496  0.745  0.878  1.0
  Na  Na3  1  0.497  0.256  0.625  1.0
  Li  Li4  1  0.971  0.720  0.382  1.0
  Li  Li5  1  0.532  0.721  0.381  1.0
  Li  Li6  1  0.971  0.718  0.890  1.0
  Li  Li7  1  0.477  0.272  0.119  1.0
  Li  Li8  1  0.017  0.271  0.120  1.0
  Li  Li9  1  0.026  0.277  0.620  1.0
  Li  Li10  1  0.240  0.091  0.373  1.0
  Li  Li11  1  0.219  0.097  0.877  1.0
  Fe  Fe12  1  0.241  0.651  0.117  1.0
  Fe  Fe13  1  0.253  0.654  0.602  1.0
  Fe  Fe14  1  0.760  0.343  0.389  1.0
  Fe  Fe15  1  0.750  0.348  0.895  1.0
  P  P16  1  0.746  0.581  0.149  1.0
  P  P17  1  0.763  0.581  0.639  1.0
  P  P18  1  0.254  0.411  0.349  1.0
  P  P19  1  0.241  0.417  0.859  1.0
  C  C20  1  0.248  0.963  0.137  1.0
  C  C21  1  0.239  0.958  0.641  1.0
  C  C22  1  0.754  0.043  0.361  1.0
  C  C23  1  0.762  0.051  0.862  1.0
  O  O24  1  0.745  0.893  0.355  1.0
  O  O25  1  0.779  0.902  0.855  1.0
  O  O26  1  0.251  0.929  0.014  1.0
  O  O27  1  0.248  0.926  0.518  1.0
  O  O28  1  0.235  0.853  0.228  1.0
  O  O29  1  0.249  0.845  0.731  1.0
  O  O30  1  0.928  0.675  0.092  1.0
  O  O31  1  0.555  0.677  0.107  1.0
  O  O32  1  0.942  0.681  0.583  1.0
  O  O33  1  0.567  0.670  0.591  1.0
  O  O34  1  0.758  0.571  0.302  1.0
  O  O35  1  0.253  0.577  0.399  1.0
  O  O36  1  0.770  0.573  0.792  1.0
  O  O37  1  0.227  0.578  0.917  1.0
  O  O38  1  0.743  0.416  0.099  1.0
  O  O39  1  0.238  0.422  0.196  1.0
  O  O40  1  0.774  0.417  0.589  1.0
  O  O41  1  0.232  0.433  0.706  1.0
  O  O42  1  0.448  0.318  0.390  1.0
  O  O43  1  0.077  0.311  0.408  1.0
  O  O44  1  0.437  0.327  0.902  1.0
  O  O45  1  0.065  0.310  0.911  1.0
  O  O46  1  0.769  0.131  0.255  1.0
  O  O47  1  0.756  0.141  0.757  1.0
  O  O48  1  0.749  0.108  0.473  1.0
  O  O49  1  0.751  0.113  0.975  1.0
  O  O50  1  0.255  0.106  0.171  1.0
  O  O51  1  0.220  0.099  0.678  1.0
[/CIF]
.