The material structure 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 7-coordinate geometry to one O(1), one O(21), one O(25), one O(5), one O(9), and two equivalent O(17) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(22), one O(26), one O(6), and two equivalent O(18) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(23), one O(27), one O(3), one O(7), and two equivalent O(19) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(24), one O(28), one O(4), one O(8), and two equivalent O(20) atoms. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one O(14), one O(2), and one O(7) atom. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(15), one O(3), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar 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 in a 5-coordinate geometry to one O(1), one O(10), one O(13), one O(21), and one O(26) atom. In the sixth Li site, Li(6) is bonded to one O(14), one O(2), one O(22), one O(25), 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(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 89°. In the seventh Li site, Li(7) is bonded to one O(12), one O(15), one O(23), one O(28), and one O(3) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the eighth Li site, Li(8) is bonded to one O(11), one O(16), one O(24), one O(27), and one O(4) atom to form distorted 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(1)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 64-89°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(18), one O(24), one O(26), and one O(6) 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, and  a cornercorner with one Li(8)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(11), one O(16), one O(19), one O(21), one O(27), and one O(7) 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(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(14), one O(17), one O(23), one O(25), one O(5), and one O(9) 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(6)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(20), one O(22), one O(28), and one O(8) atom. 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  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-61°. 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  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-55°. 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  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, and corners with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 33-60°. 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  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-60°. 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 corners with two equivalent O(13)Li2FeP tetrahedra and  an edgeedge with one O(21)NaLiFeP tetrahedra. 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 corner-sharing ONaLi2C tetrahedra. 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 corners with two equivalent O(15)Li2FeP tetrahedra and  an edgeedge with one O(23)NaLiFeP tetrahedra. 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 corners with two equivalent O(16)Li2FeP tetrahedra and  an edgeedge with one O(24)NaLiFeP tetrahedra. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Na(1), 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 Na(2), 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 Na(3), one Li(2), one Fe(2), and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Na(4), one Li(1), one Fe(4), and one C(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Li(6), one Fe(3), and one C(1) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Na(2), one Li(5), one Fe(1), and one C(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(3), one Li(8), one Fe(2), and one C(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(4), one Li(7), one Fe(4), and one C(4) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(5), one Fe(1), and one P(1) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(24)NaLiFeP tetrahedra, corners with two equivalent O(1)NaLi2C tetrahedra, and corners with two equivalent O(21)NaLiFeP tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(6), one Fe(3), and one P(2) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(23)NaLiFeP tetrahedra and corners with two equivalent O(2)NaLi2C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(7), one Fe(4), and one P(3) atom to form distorted OLi2FeP tetrahedra that share corners with two equivalent O(3)NaLi2C tetrahedra and corners with two equivalent O(23)NaLiFeP tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(8), one Fe(2), and one P(4) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(21)NaLiFeP tetrahedra, corners with two equivalent O(4)NaLi2C tetrahedra, and corners with two equivalent O(24)NaLiFeP tetrahedra. In the seventeenth O site, O(17) 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 eighteenth O site, O(18) is bonded in a 3-coordinate geometry to two equivalent Na(2), one Fe(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to two equivalent Na(3), one Fe(2), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to two equivalent Na(4), one Li(4), one Fe(4), and one P(4) atom. In the twenty-first O site, O(21) is bonded to one Na(1), one Li(5), one Fe(2), and one P(1) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(16)Li2FeP tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra, and  an edgeedge with one O(1)NaLi2C tetrahedra. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Li(6), one Fe(4), and one P(2) atom. In the twenty-third O site, O(23) is bonded to one Na(3), one Li(7), one Fe(3), and one P(3) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(14)Li2FeP tetrahedra, corners with two equivalent O(15)Li2FeP tetrahedra, and  an edgeedge with one O(3)NaLi2C tetrahedra. In the twenty-fourth O site, O(24) is bonded to one Na(4), one Li(8), one Fe(1), and one P(4) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(13)Li2FeP tetrahedra, corners with two equivalent O(16)Li2FeP tetrahedra, and  an edgeedge with one O(4)NaLi2C tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(1), one Li(6), one Fe(3), and one P(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(2), one Li(5), one Fe(1), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(3), one Li(8), one Fe(2), and one P(1) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Na(4), one Li(7), one Fe(4), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.064
_cell_length_b   6.709
_cell_length_c   8.657
_cell_angle_alpha   87.017
_cell_angle_beta   86.243
_cell_angle_gamma   89.804
_symmetry_Int_Tables_number   1
_cell_volume   293.069
_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  0.289  0.233  0.959  1.0
  C  C1  1  0.706  0.768  0.041  1.0
  Fe  Fe2  1  0.216  0.235  0.655  1.0
  Fe  Fe3  1  0.787  0.765  0.343  1.0
  Li  Li4  1  0.235  0.793  0.907  1.0
  Li  Li5  1  0.763  0.206  0.094  1.0
  Li  Li6  1  0.758  0.962  0.714  1.0
  Li  Li7  1  0.249  0.034  0.285  1.0
  Na  Na8  1  0.742  0.500  0.744  1.0
  Na  Na9  1  0.260  0.501  0.256  1.0
  O  O10  1  0.631  0.770  0.901  1.0
  O  O11  1  0.368  0.231  0.099  1.0
  O  O12  1  0.041  0.242  0.931  1.0
  O  O13  1  0.954  0.760  0.072  1.0
  O  O14  1  0.465  0.227  0.842  1.0
  O  O15  1  0.528  0.776  0.157  1.0
  O  O16  1  0.163  0.915  0.696  1.0
  O  O17  1  0.838  0.084  0.304  1.0
  O  O18  1  0.209  0.551  0.673  1.0
  O  O19  1  0.792  0.450  0.327  1.0
  O  O20  1  0.589  0.778  0.567  1.0
  O  O21  1  0.413  0.222  0.432  1.0
  O  O22  1  0.832  0.226  0.576  1.0
  O  O23  1  0.170  0.774  0.425  1.0
  P  P24  1  0.282  0.753  0.588  1.0
  P  P25  1  0.720  0.247  0.413  1.0
[/CIF]
.
The material structure 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 7-coordinate geometry to one O(1), one O(21), one O(25), one O(5), one O(9), and two equivalent O(17) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(22), one O(26), one O(6), and two equivalent O(18) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(23), one O(27), one O(3), one O(7), and two equivalent O(19) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(24), one O(28), one O(4), one O(8), and two equivalent O(20) atoms. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one O(14), one O(2), and one O(7) atom. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(15), one O(3), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar 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 in a 5-coordinate geometry to one O(1), one O(10), one O(13), one O(21), and one O(26) atom. In the sixth Li site, Li(6) is bonded to one O(14), one O(2), one O(22), one O(25), 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(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 89°. In the seventh Li site, Li(7) is bonded to one O(12), one O(15), one O(23), one O(28), and one O(3) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the eighth Li site, Li(8) is bonded to one O(11), one O(16), one O(24), one O(27), and one O(4) atom to form distorted 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(1)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 64-89°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(18), one O(24), one O(26), and one O(6) 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, and  a cornercorner with one Li(8)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(11), one O(16), one O(19), one O(21), one O(27), and one O(7) 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(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(14), one O(17), one O(23), one O(25), one O(5), and one O(9) 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(6)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(20), one O(22), one O(28), and one O(8) atom. 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  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-61°. 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  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-55°. 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  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, and corners with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 33-60°. 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  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-60°. 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 corners with two equivalent O(13)Li2FeP tetrahedra and  an edgeedge with one O(21)NaLiFeP tetrahedra. 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 corner-sharing ONaLi2C tetrahedra. 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 corners with two equivalent O(15)Li2FeP tetrahedra and  an edgeedge with one O(23)NaLiFeP tetrahedra. 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 corners with two equivalent O(16)Li2FeP tetrahedra and  an edgeedge with one O(24)NaLiFeP tetrahedra. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Na(1), 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 Na(2), 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 Na(3), one Li(2), one Fe(2), and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Na(4), one Li(1), one Fe(4), and one C(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Li(6), one Fe(3), and one C(1) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Na(2), one Li(5), one Fe(1), and one C(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(3), one Li(8), one Fe(2), and one C(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(4), one Li(7), one Fe(4), and one C(4) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(5), one Fe(1), and one P(1) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(24)NaLiFeP tetrahedra, corners with two equivalent O(1)NaLi2C tetrahedra, and corners with two equivalent O(21)NaLiFeP tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(6), one Fe(3), and one P(2) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(23)NaLiFeP tetrahedra and corners with two equivalent O(2)NaLi2C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(7), one Fe(4), and one P(3) atom to form distorted OLi2FeP tetrahedra that share corners with two equivalent O(3)NaLi2C tetrahedra and corners with two equivalent O(23)NaLiFeP tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(8), one Fe(2), and one P(4) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(21)NaLiFeP tetrahedra, corners with two equivalent O(4)NaLi2C tetrahedra, and corners with two equivalent O(24)NaLiFeP tetrahedra. In the seventeenth O site, O(17) 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 eighteenth O site, O(18) is bonded in a 3-coordinate geometry to two equivalent Na(2), one Fe(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to two equivalent Na(3), one Fe(2), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to two equivalent Na(4), one Li(4), one Fe(4), and one P(4) atom. In the twenty-first O site, O(21) is bonded to one Na(1), one Li(5), one Fe(2), and one P(1) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(16)Li2FeP tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra, and  an edgeedge with one O(1)NaLi2C tetrahedra. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Li(6), one Fe(4), and one P(2) atom. In the twenty-third O site, O(23) is bonded to one Na(3), one Li(7), one Fe(3), and one P(3) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(14)Li2FeP tetrahedra, corners with two equivalent O(15)Li2FeP tetrahedra, and  an edgeedge with one O(3)NaLi2C tetrahedra. In the twenty-fourth O site, O(24) is bonded to one Na(4), one Li(8), one Fe(1), and one P(4) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(13)Li2FeP tetrahedra, corners with two equivalent O(16)Li2FeP tetrahedra, and  an edgeedge with one O(4)NaLi2C tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(1), one Li(6), one Fe(3), and one P(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(2), one Li(5), one Fe(1), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(3), one Li(8), one Fe(2), and one P(1) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Na(4), one Li(7), one Fe(4), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.064
_cell_length_b   6.709
_cell_length_c   8.657
_cell_angle_alpha   87.017
_cell_angle_beta   86.243
_cell_angle_gamma   89.804
_symmetry_Int_Tables_number   1
_cell_volume   293.069
_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  0.289  0.233  0.959  1.0
  C  C1  1  0.706  0.768  0.041  1.0
  Fe  Fe2  1  0.216  0.235  0.655  1.0
  Fe  Fe3  1  0.787  0.765  0.343  1.0
  Li  Li4  1  0.235  0.793  0.907  1.0
  Li  Li5  1  0.763  0.206  0.094  1.0
  Li  Li6  1  0.758  0.962  0.714  1.0
  Li  Li7  1  0.249  0.034  0.285  1.0
  Na  Na8  1  0.742  0.500  0.744  1.0
  Na  Na9  1  0.260  0.501  0.256  1.0
  O  O10  1  0.631  0.770  0.901  1.0
  O  O11  1  0.368  0.231  0.099  1.0
  O  O12  1  0.041  0.242  0.931  1.0
  O  O13  1  0.954  0.760  0.072  1.0
  O  O14  1  0.465  0.227  0.842  1.0
  O  O15  1  0.528  0.776  0.157  1.0
  O  O16  1  0.163  0.915  0.696  1.0
  O  O17  1  0.838  0.084  0.304  1.0
  O  O18  1  0.209  0.551  0.673  1.0
  O  O19  1  0.792  0.450  0.327  1.0
  O  O20  1  0.589  0.778  0.567  1.0
  O  O21  1  0.413  0.222  0.432  1.0
  O  O22  1  0.832  0.226  0.576  1.0
  O  O23  1  0.170  0.774  0.425  1.0
  P  P24  1  0.282  0.753  0.588  1.0
  P  P25  1  0.720  0.247  0.413  1.0
[/CIF]
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