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 6-coordinate geometry to one O(1), one O(21), one O(25), one O(9), and two equivalent O(13) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(22), one O(26), and two equivalent O(14) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(11), one O(23), one O(27), one O(3), and two equivalent O(15) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(12), one O(24), one O(28), one O(4), and two equivalent O(16) atoms. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(17), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(14), one O(18), one O(2), and one O(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(3), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(16), one O(20), one O(4), and one O(5) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(17), one O(21), one O(25), and one O(9) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-85°. In the sixth Li site, Li(6) is bonded to one O(10), one O(18), one O(2), one O(22), and one O(26) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-85°. In the seventh Li site, Li(7) is bonded to one O(11), one O(19), one O(23), one O(27), and one O(3) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-85°. In the eighth Li site, Li(8) is bonded to one O(12), one O(20), one O(24), one O(28), and one O(4) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-85°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(14), one O(18), one O(24), one O(26), and one O(6) atom to form distorted FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(12), one O(16), one O(20), one O(22), one O(28), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(13), one O(17), one O(23), one O(25), one O(5), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(15), one O(19), one O(21), one O(27), and one O(7) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(7)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(4), one O(5), and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(7) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(17), one O(21), and one O(27) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-58°. In the second P site, P(2) is bonded to one O(14), one O(18), one O(22), and one O(28) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-58°. In the third P site, P(3) is bonded to one O(15), one O(19), one O(23), and one O(25) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, and corners with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-58°. In the fourth P site, P(4) is bonded to one O(16), one O(20), one O(24), and one O(26) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, and corners with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-58°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Li(1), one Li(5), and one C(4) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(12)NaLiFeC trigonal pyramid, corners with two equivalent O(17)Li2FeP trigonal pyramids, and corners with two equivalent O(9)NaLiFeC trigonal pyramids. In the second O site, O(2) is bonded to one Na(2), one Li(2), one Li(6), and one C(3) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(11)NaLiFeC trigonal pyramid, corners with two equivalent O(18)Li2FeP trigonal pyramids, and corners with two equivalent O(10)NaLiFeC trigonal pyramids. In the third O site, O(3) is bonded to one Na(3), one Li(3), one Li(7), and one C(2) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(10)NaLiFeC trigonal pyramid, corners with two equivalent O(19)Li2FeP trigonal pyramids, and corners with two equivalent O(11)NaLiFeC trigonal pyramids. In the fourth O site, O(4) is bonded to one Na(4), one Li(4), one Li(8), and one C(1) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(9)NaLiFeC trigonal pyramid, corners with two equivalent O(20)Li2FeP trigonal pyramids, and corners with two equivalent O(12)NaLiFeC trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Fe(3), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(3), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Fe(4), and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(2), and one C(4) atom. In the ninth O site, O(9) is bonded to one Na(1), one Li(5), one Fe(3), and one C(1) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(4)NaLi2C tetrahedra, corners with two equivalent O(1)NaLi2C tetrahedra, and corners with two equivalent O(17)Li2FeP trigonal pyramids. In the tenth O site, O(10) is bonded to one Na(2), one Li(6), one Fe(1), and one C(2) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(3)NaLi2C tetrahedra, corners with two equivalent O(2)NaLi2C tetrahedra, and corners with two equivalent O(18)Li2FeP trigonal pyramids. In the eleventh O site, O(11) is bonded to one Na(3), one Li(7), one Fe(4), and one C(3) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(2)NaLi2C tetrahedra, corners with two equivalent O(3)NaLi2C tetrahedra, and corners with two equivalent O(19)Li2FeP trigonal pyramids. In the twelfth O site, O(12) is bonded to one Na(4), one Li(8), one Fe(2), and one C(4) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(1)NaLi2C tetrahedra, corners with two equivalent O(4)NaLi2C tetrahedra, and corners with two equivalent O(20)Li2FeP trigonal pyramids. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Fe(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Li(2), one Fe(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to two equivalent Na(3), one Li(3), one Fe(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to two equivalent Na(4), one Li(4), one Fe(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(1), one Li(5), one Fe(3), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(1)NaLi2C tetrahedra and corners with two equivalent O(9)NaLiFeC trigonal pyramids. In the eighteenth O site, O(18) is bonded to one Li(2), one Li(6), one Fe(1), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(2)NaLi2C tetrahedra and corners with two equivalent O(10)NaLiFeC trigonal pyramids. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(7), one Fe(4), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(3)NaLi2C tetrahedra and corners with two equivalent O(11)NaLiFeC trigonal pyramids. In the twentieth O site, O(20) is bonded to one Li(4), one Li(8), one Fe(2), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(4)NaLi2C tetrahedra and corners with two equivalent O(12)NaLiFeC trigonal pyramids. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(1), one Li(5), one Fe(4), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Li(6), one Fe(2), and one P(2) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(3), one Li(7), one Fe(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(4), one Li(8), one Fe(1), and one P(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(5), one Fe(3), and one P(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Li(6), one Fe(1), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Li(7), one Fe(4), and one P(1) atom. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Li(8), one Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   6.603
_cell_length_c   8.615
_cell_angle_alpha   90.052
_cell_angle_beta   84.319
_cell_angle_gamma   90.116
_symmetry_Int_Tables_number   1
_cell_volume   289.553
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  C  C0  1  0.317  0.246  0.958  1.0
  C  C1  1  0.682  0.746  0.042  1.0
  Fe  Fe2  1  0.211  0.259  0.664  1.0
  Fe  Fe3  1  0.788  0.758  0.336  1.0
  Li  Li4  1  0.211  0.737  0.897  1.0
  Li  Li5  1  0.789  0.237  0.103  1.0
  Li  Li6  1  0.728  0.519  0.723  1.0
  Li  Li7  1  0.272  0.016  0.276  1.0
  Na  Na8  1  0.731  0.991  0.737  1.0
  Na  Na9  1  0.270  0.489  0.264  1.0
  O  O10  1  0.605  0.723  0.904  1.0
  O  O11  1  0.395  0.222  0.095  1.0
  O  O12  1  0.071  0.244  0.934  1.0
  O  O13  1  0.928  0.744  0.066  1.0
  O  O14  1  0.491  0.272  0.837  1.0
  O  O15  1  0.508  0.771  0.162  1.0
  O  O16  1  0.206  0.941  0.697  1.0
  O  O17  1  0.796  0.441  0.303  1.0
  O  O18  1  0.152  0.573  0.691  1.0
  O  O19  1  0.847  0.072  0.310  1.0
  O  O20  1  0.578  0.728  0.564  1.0
  O  O21  1  0.422  0.227  0.437  1.0
  O  O22  1  0.840  0.270  0.569  1.0
  O  O23  1  0.161  0.769  0.432  1.0
  P  P24  1  0.274  0.754  0.590  1.0
  P  P25  1  0.727  0.253  0.410  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 6-coordinate geometry to one O(1), one O(21), one O(25), one O(9), and two equivalent O(13) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(22), one O(26), and two equivalent O(14) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(11), one O(23), one O(27), one O(3), and two equivalent O(15) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(12), one O(24), one O(28), one O(4), and two equivalent O(16) atoms. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(17), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(14), one O(18), one O(2), and one O(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(3), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(16), one O(20), one O(4), and one O(5) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(17), one O(21), one O(25), and one O(9) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-85°. In the sixth Li site, Li(6) is bonded to one O(10), one O(18), one O(2), one O(22), and one O(26) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-85°. In the seventh Li site, Li(7) is bonded to one O(11), one O(19), one O(23), one O(27), and one O(3) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-85°. In the eighth Li site, Li(8) is bonded to one O(12), one O(20), one O(24), one O(28), and one O(4) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-85°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(14), one O(18), one O(24), one O(26), and one O(6) atom to form distorted FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(12), one O(16), one O(20), one O(22), one O(28), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(13), one O(17), one O(23), one O(25), one O(5), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(15), one O(19), one O(21), one O(27), and one O(7) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(7)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(4), one O(5), and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(7) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(17), one O(21), and one O(27) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-58°. In the second P site, P(2) is bonded to one O(14), one O(18), one O(22), and one O(28) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-58°. In the third P site, P(3) is bonded to one O(15), one O(19), one O(23), and one O(25) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, and corners with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-58°. In the fourth P site, P(4) is bonded to one O(16), one O(20), one O(24), and one O(26) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, and corners with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-58°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Li(1), one Li(5), and one C(4) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(12)NaLiFeC trigonal pyramid, corners with two equivalent O(17)Li2FeP trigonal pyramids, and corners with two equivalent O(9)NaLiFeC trigonal pyramids. In the second O site, O(2) is bonded to one Na(2), one Li(2), one Li(6), and one C(3) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(11)NaLiFeC trigonal pyramid, corners with two equivalent O(18)Li2FeP trigonal pyramids, and corners with two equivalent O(10)NaLiFeC trigonal pyramids. In the third O site, O(3) is bonded to one Na(3), one Li(3), one Li(7), and one C(2) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(10)NaLiFeC trigonal pyramid, corners with two equivalent O(19)Li2FeP trigonal pyramids, and corners with two equivalent O(11)NaLiFeC trigonal pyramids. In the fourth O site, O(4) is bonded to one Na(4), one Li(4), one Li(8), and one C(1) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(9)NaLiFeC trigonal pyramid, corners with two equivalent O(20)Li2FeP trigonal pyramids, and corners with two equivalent O(12)NaLiFeC trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Fe(3), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(3), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Fe(4), and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(2), and one C(4) atom. In the ninth O site, O(9) is bonded to one Na(1), one Li(5), one Fe(3), and one C(1) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(4)NaLi2C tetrahedra, corners with two equivalent O(1)NaLi2C tetrahedra, and corners with two equivalent O(17)Li2FeP trigonal pyramids. In the tenth O site, O(10) is bonded to one Na(2), one Li(6), one Fe(1), and one C(2) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(3)NaLi2C tetrahedra, corners with two equivalent O(2)NaLi2C tetrahedra, and corners with two equivalent O(18)Li2FeP trigonal pyramids. In the eleventh O site, O(11) is bonded to one Na(3), one Li(7), one Fe(4), and one C(3) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(2)NaLi2C tetrahedra, corners with two equivalent O(3)NaLi2C tetrahedra, and corners with two equivalent O(19)Li2FeP trigonal pyramids. In the twelfth O site, O(12) is bonded to one Na(4), one Li(8), one Fe(2), and one C(4) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(1)NaLi2C tetrahedra, corners with two equivalent O(4)NaLi2C tetrahedra, and corners with two equivalent O(20)Li2FeP trigonal pyramids. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Fe(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Li(2), one Fe(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to two equivalent Na(3), one Li(3), one Fe(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to two equivalent Na(4), one Li(4), one Fe(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(1), one Li(5), one Fe(3), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(1)NaLi2C tetrahedra and corners with two equivalent O(9)NaLiFeC trigonal pyramids. In the eighteenth O site, O(18) is bonded to one Li(2), one Li(6), one Fe(1), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(2)NaLi2C tetrahedra and corners with two equivalent O(10)NaLiFeC trigonal pyramids. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(7), one Fe(4), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(3)NaLi2C tetrahedra and corners with two equivalent O(11)NaLiFeC trigonal pyramids. In the twentieth O site, O(20) is bonded to one Li(4), one Li(8), one Fe(2), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(4)NaLi2C tetrahedra and corners with two equivalent O(12)NaLiFeC trigonal pyramids. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(1), one Li(5), one Fe(4), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Li(6), one Fe(2), and one P(2) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(3), one Li(7), one Fe(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(4), one Li(8), one Fe(1), and one P(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(5), one Fe(3), and one P(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Li(6), one Fe(1), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Li(7), one Fe(4), and one P(1) atom. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Li(8), one Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   6.603
_cell_length_c   8.615
_cell_angle_alpha   90.052
_cell_angle_beta   84.319
_cell_angle_gamma   90.116
_symmetry_Int_Tables_number   1
_cell_volume   289.553
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  C  C0  1  0.317  0.246  0.958  1.0
  C  C1  1  0.682  0.746  0.042  1.0
  Fe  Fe2  1  0.211  0.259  0.664  1.0
  Fe  Fe3  1  0.788  0.758  0.336  1.0
  Li  Li4  1  0.211  0.737  0.897  1.0
  Li  Li5  1  0.789  0.237  0.103  1.0
  Li  Li6  1  0.728  0.519  0.723  1.0
  Li  Li7  1  0.272  0.016  0.276  1.0
  Na  Na8  1  0.731  0.991  0.737  1.0
  Na  Na9  1  0.270  0.489  0.264  1.0
  O  O10  1  0.605  0.723  0.904  1.0
  O  O11  1  0.395  0.222  0.095  1.0
  O  O12  1  0.071  0.244  0.934  1.0
  O  O13  1  0.928  0.744  0.066  1.0
  O  O14  1  0.491  0.272  0.837  1.0
  O  O15  1  0.508  0.771  0.162  1.0
  O  O16  1  0.206  0.941  0.697  1.0
  O  O17  1  0.796  0.441  0.303  1.0
  O  O18  1  0.152  0.573  0.691  1.0
  O  O19  1  0.847  0.072  0.310  1.0
  O  O20  1  0.578  0.728  0.564  1.0
  O  O21  1  0.422  0.227  0.437  1.0
  O  O22  1  0.840  0.270  0.569  1.0
  O  O23  1  0.161  0.769  0.432  1.0
  P  P24  1  0.274  0.754  0.590  1.0
  P  P25  1  0.727  0.253  0.410  1.0
[/CIF]
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