The material structure described by NaLi2FeCPO7 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(4), one O(5), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(10) atoms. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) 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(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 70-85°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(14), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(14), and one O(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(13), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(13) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-63°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-61°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Li(2), and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(2), 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(1), one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), and one P(1) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid, corners with two equivalent O(7)Li2FeP trigonal pyramids, and corners with two equivalent O(8)NaLiFeP trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Fe(1), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(6)Li2FeP tetrahedra, corners with two equivalent O(9)NaLiFeP tetrahedra, and  a cornercorner with one O(11)Li2FeP trigonal pyramid. In the eighth O site, O(8) is bonded to one Na(2), one Li(3), one Fe(2), and one P(1) atom to form distorted ONaLiFeP trigonal pyramids that share corners with two equivalent O(6)Li2FeP tetrahedra, corners with two equivalent O(14)NaLi2C tetrahedra, corners with two equivalent O(9)NaLiFeP tetrahedra, and  an edgeedge with one O(11)Li2FeP trigonal pyramid. In the ninth O site, O(9) is bonded to one Na(2), one Li(3), one Fe(1), and one P(2) atom to form distorted ONaLiFeP tetrahedra that share corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(8)NaLiFeP trigonal pyramids, and  an edgeedge with one O(14)NaLi2C tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Li(4), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(6)Li2FeP tetrahedra, corners with two equivalent O(14)NaLi2C tetrahedra, corners with two equivalent O(9)NaLiFeP tetrahedra,  a cornercorner with one O(7)Li2FeP trigonal pyramid, and  an edgeedge with one O(8)NaLiFeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(3), one Fe(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded to one Na(2), one Li(3), one Li(4), and one C(1) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(8)NaLiFeP trigonal pyramids, and  an edgeedge with one O(9)NaLiFeP tetrahedra. is represented by the CIF file [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.143
_cell_length_b   6.548
_cell_length_c   8.676
_cell_angle_alpha   91.169
_cell_angle_beta   93.559
_cell_angle_gamma   90.636
_symmetry_Int_Tables_number   1
_cell_volume   291.491
_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  0.696  0.759  0.959  1.0
  C  C1  1  0.281  0.249  0.043  1.0
  Fe  Fe2  1  0.792  0.748  0.660  1.0
  Fe  Fe3  1  0.220  0.240  0.344  1.0
  Li  Li4  1  0.236  0.029  0.718  1.0
  Li  Li5  1  0.249  0.481  0.724  1.0
  Li  Li6  1  0.757  0.970  0.280  1.0
  Li  Li7  1  0.231  0.783  0.095  1.0
  Na  Na8  1  0.758  0.248  0.913  1.0
  Na  Na9  1  0.748  0.504  0.256  1.0
  O  O10  1  0.293  0.253  0.893  1.0
  O  O11  1  0.941  0.757  0.931  1.0
  O  O12  1  0.520  0.741  0.844  1.0
  O  O13  1  0.827  0.062  0.684  1.0
  O  O14  1  0.837  0.437  0.672  1.0
  O  O15  1  0.420  0.245  0.575  1.0
  O  O16  1  0.186  0.756  0.580  1.0
  O  O17  1  0.822  0.227  0.418  1.0
  O  O18  1  0.598  0.773  0.434  1.0
  O  O19  1  0.218  0.552  0.324  1.0
  O  O20  1  0.179  0.924  0.313  1.0
  O  O21  1  0.491  0.241  0.133  1.0
  O  O22  1  0.058  0.250  0.105  1.0
  O  O23  1  0.623  0.778  0.099  1.0
  P  P24  1  0.725  0.242  0.583  1.0
  P  P25  1  0.295  0.750  0.418  1.0
[/CIF]
.
The material structure described by NaLi2FeCPO7 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(4), one O(5), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(10) atoms. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) 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(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 70-85°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(14), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(14), and one O(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(13), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(13) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-63°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-61°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Li(2), and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(2), 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(1), one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), and one P(1) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid, corners with two equivalent O(7)Li2FeP trigonal pyramids, and corners with two equivalent O(8)NaLiFeP trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Fe(1), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(6)Li2FeP tetrahedra, corners with two equivalent O(9)NaLiFeP tetrahedra, and  a cornercorner with one O(11)Li2FeP trigonal pyramid. In the eighth O site, O(8) is bonded to one Na(2), one Li(3), one Fe(2), and one P(1) atom to form distorted ONaLiFeP trigonal pyramids that share corners with two equivalent O(6)Li2FeP tetrahedra, corners with two equivalent O(14)NaLi2C tetrahedra, corners with two equivalent O(9)NaLiFeP tetrahedra, and  an edgeedge with one O(11)Li2FeP trigonal pyramid. In the ninth O site, O(9) is bonded to one Na(2), one Li(3), one Fe(1), and one P(2) atom to form distorted ONaLiFeP tetrahedra that share corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(8)NaLiFeP trigonal pyramids, and  an edgeedge with one O(14)NaLi2C tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Li(4), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(6)Li2FeP tetrahedra, corners with two equivalent O(14)NaLi2C tetrahedra, corners with two equivalent O(9)NaLiFeP tetrahedra,  a cornercorner with one O(7)Li2FeP trigonal pyramid, and  an edgeedge with one O(8)NaLiFeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(3), one Fe(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded to one Na(2), one Li(3), one Li(4), and one C(1) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(8)NaLiFeP trigonal pyramids, and  an edgeedge with one O(9)NaLiFeP tetrahedra. is represented by the CIF file [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.143
_cell_length_b   6.548
_cell_length_c   8.676
_cell_angle_alpha   91.169
_cell_angle_beta   93.559
_cell_angle_gamma   90.636
_symmetry_Int_Tables_number   1
_cell_volume   291.491
_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  0.696  0.759  0.959  1.0
  C  C1  1  0.281  0.249  0.043  1.0
  Fe  Fe2  1  0.792  0.748  0.660  1.0
  Fe  Fe3  1  0.220  0.240  0.344  1.0
  Li  Li4  1  0.236  0.029  0.718  1.0
  Li  Li5  1  0.249  0.481  0.724  1.0
  Li  Li6  1  0.757  0.970  0.280  1.0
  Li  Li7  1  0.231  0.783  0.095  1.0
  Na  Na8  1  0.758  0.248  0.913  1.0
  Na  Na9  1  0.748  0.504  0.256  1.0
  O  O10  1  0.293  0.253  0.893  1.0
  O  O11  1  0.941  0.757  0.931  1.0
  O  O12  1  0.520  0.741  0.844  1.0
  O  O13  1  0.827  0.062  0.684  1.0
  O  O14  1  0.837  0.437  0.672  1.0
  O  O15  1  0.420  0.245  0.575  1.0
  O  O16  1  0.186  0.756  0.580  1.0
  O  O17  1  0.822  0.227  0.418  1.0
  O  O18  1  0.598  0.773  0.434  1.0
  O  O19  1  0.218  0.552  0.324  1.0
  O  O20  1  0.179  0.924  0.313  1.0
  O  O21  1  0.491  0.241  0.133  1.0
  O  O22  1  0.058  0.250  0.105  1.0
  O  O23  1  0.623  0.778  0.099  1.0
  P  P24  1  0.725  0.242  0.583  1.0
  P  P25  1  0.295  0.750  0.418  1.0
[/CIF]
.