The compound described by NaLi2FeCPO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(4), one O(5), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(13), one O(5), and one O(8) 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(1)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 65-88°. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(2), 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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-88°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(13), one O(4), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(12), one O(14), one O(3), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(4)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(1), 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(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(14), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-60°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 34-60°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Li(1), one Li(3), and one C(1) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(7)Li2FeP tetrahedra,  a cornercorner with one O(8)Li2FeP tetrahedra, corners with three equivalent O(5)NaLiFeC trigonal pyramids, and  an edgeedge with one O(11)NaLiFeP tetrahedra. In the second O site, O(2) is bonded to one Na(2), one Li(2), one Li(4), and one C(2) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(7)Li2FeP tetrahedra,  a cornercorner with one O(8)Li2FeP tetrahedra, corners with three equivalent O(6)NaLiFeC trigonal pyramids, and  an edgeedge with one O(12)NaLiFeP tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(2), one Li(2), one Fe(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Li(1), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Li(3), one Fe(2), and one C(1) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(7)Li2FeP tetrahedra,  a cornercorner with one O(8)Li2FeP tetrahedra,  a cornercorner with one O(12)NaLiFeP tetrahedra, corners with two equivalent O(11)NaLiFeP tetrahedra, and corners with three equivalent O(1)NaLi2C tetrahedra. In the sixth O site, O(6) is bonded to one Na(2), one Li(4), one Fe(1), and one C(2) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(7)Li2FeP tetrahedra,  a cornercorner with one O(8)Li2FeP tetrahedra,  a cornercorner with one O(11)NaLiFeP tetrahedra, corners with two equivalent O(12)NaLiFeP tetrahedra, and corners with three equivalent O(2)NaLi2C tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(2), and one P(1) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(1)NaLi2C tetrahedra,  a cornercorner with one O(2)NaLi2C tetrahedra,  a cornercorner with one O(11)NaLiFeP tetrahedra, corners with two equivalent O(12)NaLiFeP tetrahedra,  a cornercorner with one O(5)NaLiFeC trigonal pyramid, and  a cornercorner with one O(6)NaLiFeC trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Fe(1), and one P(2) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(1)NaLi2C tetrahedra,  a cornercorner with one O(2)NaLi2C tetrahedra,  a cornercorner with one O(12)NaLiFeP tetrahedra, corners with two equivalent O(11)NaLiFeP tetrahedra,  a cornercorner with one O(5)NaLiFeC trigonal pyramid, and  a cornercorner with one O(6)NaLiFeC trigonal pyramid. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Li(3), one Fe(1), and one P(1) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(7)Li2FeP tetrahedra, corners with two equivalent O(8)Li2FeP tetrahedra,  a cornercorner with one O(6)NaLiFeC trigonal pyramid, corners with two equivalent O(5)NaLiFeC trigonal pyramids, and  an edgeedge with one O(1)NaLi2C tetrahedra. In the twelfth O site, O(12) is bonded to one Na(2), one Li(4), one Fe(2), and one P(2) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(8)Li2FeP tetrahedra, corners with two equivalent O(7)Li2FeP tetrahedra,  a cornercorner with one O(5)NaLiFeC trigonal pyramid, corners with two equivalent O(6)NaLiFeC trigonal pyramids, and  an edgeedge with one O(2)NaLi2C tetrahedra. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Li(3), one Fe(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Li(4), one Fe(2), and one P(1) atom. is represented by the CIF file [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   6.613
_cell_length_c   8.663
_cell_angle_alpha   87.056
_cell_angle_beta   84.877
_cell_angle_gamma   89.229
_symmetry_Int_Tables_number   1
_cell_volume   291.085
_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  0.312  0.229  0.957  1.0
  C  C1  1  0.688  0.771  0.043  1.0
  Fe  Fe2  1  0.213  0.232  0.661  1.0
  Fe  Fe3  1  0.787  0.768  0.339  1.0
  Li  Li4  1  0.224  0.799  0.911  1.0
  Li  Li5  1  0.776  0.201  0.089  1.0
  Li  Li6  1  0.738  0.970  0.716  1.0
  Li  Li7  1  0.262  0.030  0.284  1.0
  Na  Na8  1  0.735  0.501  0.740  1.0
  Na  Na9  1  0.265  0.499  0.260  1.0
  O  O10  1  0.616  0.764  0.904  1.0
  O  O11  1  0.384  0.236  0.096  1.0
  O  O12  1  0.066  0.236  0.928  1.0
  O  O13  1  0.934  0.764  0.072  1.0
  O  O14  1  0.490  0.214  0.840  1.0
  O  O15  1  0.510  0.786  0.160  1.0
  O  O16  1  0.156  0.916  0.699  1.0
  O  O17  1  0.844  0.084  0.301  1.0
  O  O18  1  0.207  0.545  0.675  1.0
  O  O19  1  0.793  0.455  0.325  1.0
  O  O20  1  0.581  0.776  0.567  1.0
  O  O21  1  0.419  0.224  0.433  1.0
  O  O22  1  0.835  0.228  0.572  1.0
  O  O23  1  0.165  0.772  0.428  1.0
  P  P24  1  0.276  0.751  0.588  1.0
  P  P25  1  0.724  0.249  0.412  1.0
[/CIF]
.
The compound described by NaLi2FeCPO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(4), one O(5), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(13), one O(5), and one O(8) 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(1)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 65-88°. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(2), 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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-88°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(13), one O(4), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(12), one O(14), one O(3), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(4)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(1), 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(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(14), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-60°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 34-60°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Li(1), one Li(3), and one C(1) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(7)Li2FeP tetrahedra,  a cornercorner with one O(8)Li2FeP tetrahedra, corners with three equivalent O(5)NaLiFeC trigonal pyramids, and  an edgeedge with one O(11)NaLiFeP tetrahedra. In the second O site, O(2) is bonded to one Na(2), one Li(2), one Li(4), and one C(2) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(7)Li2FeP tetrahedra,  a cornercorner with one O(8)Li2FeP tetrahedra, corners with three equivalent O(6)NaLiFeC trigonal pyramids, and  an edgeedge with one O(12)NaLiFeP tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(2), one Li(2), one Fe(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Li(1), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Li(3), one Fe(2), and one C(1) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(7)Li2FeP tetrahedra,  a cornercorner with one O(8)Li2FeP tetrahedra,  a cornercorner with one O(12)NaLiFeP tetrahedra, corners with two equivalent O(11)NaLiFeP tetrahedra, and corners with three equivalent O(1)NaLi2C tetrahedra. In the sixth O site, O(6) is bonded to one Na(2), one Li(4), one Fe(1), and one C(2) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(7)Li2FeP tetrahedra,  a cornercorner with one O(8)Li2FeP tetrahedra,  a cornercorner with one O(11)NaLiFeP tetrahedra, corners with two equivalent O(12)NaLiFeP tetrahedra, and corners with three equivalent O(2)NaLi2C tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(2), and one P(1) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(1)NaLi2C tetrahedra,  a cornercorner with one O(2)NaLi2C tetrahedra,  a cornercorner with one O(11)NaLiFeP tetrahedra, corners with two equivalent O(12)NaLiFeP tetrahedra,  a cornercorner with one O(5)NaLiFeC trigonal pyramid, and  a cornercorner with one O(6)NaLiFeC trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Fe(1), and one P(2) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(1)NaLi2C tetrahedra,  a cornercorner with one O(2)NaLi2C tetrahedra,  a cornercorner with one O(12)NaLiFeP tetrahedra, corners with two equivalent O(11)NaLiFeP tetrahedra,  a cornercorner with one O(5)NaLiFeC trigonal pyramid, and  a cornercorner with one O(6)NaLiFeC trigonal pyramid. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Li(3), one Fe(1), and one P(1) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(7)Li2FeP tetrahedra, corners with two equivalent O(8)Li2FeP tetrahedra,  a cornercorner with one O(6)NaLiFeC trigonal pyramid, corners with two equivalent O(5)NaLiFeC trigonal pyramids, and  an edgeedge with one O(1)NaLi2C tetrahedra. In the twelfth O site, O(12) is bonded to one Na(2), one Li(4), one Fe(2), and one P(2) atom to form distorted ONaLiFeP tetrahedra that share  a cornercorner with one O(8)Li2FeP tetrahedra, corners with two equivalent O(7)Li2FeP tetrahedra,  a cornercorner with one O(5)NaLiFeC trigonal pyramid, corners with two equivalent O(6)NaLiFeC trigonal pyramids, and  an edgeedge with one O(2)NaLi2C tetrahedra. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Li(3), one Fe(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Li(4), one Fe(2), and one P(1) atom. is represented by the CIF file [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   6.613
_cell_length_c   8.663
_cell_angle_alpha   87.056
_cell_angle_beta   84.877
_cell_angle_gamma   89.229
_symmetry_Int_Tables_number   1
_cell_volume   291.085
_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  0.312  0.229  0.957  1.0
  C  C1  1  0.688  0.771  0.043  1.0
  Fe  Fe2  1  0.213  0.232  0.661  1.0
  Fe  Fe3  1  0.787  0.768  0.339  1.0
  Li  Li4  1  0.224  0.799  0.911  1.0
  Li  Li5  1  0.776  0.201  0.089  1.0
  Li  Li6  1  0.738  0.970  0.716  1.0
  Li  Li7  1  0.262  0.030  0.284  1.0
  Na  Na8  1  0.735  0.501  0.740  1.0
  Na  Na9  1  0.265  0.499  0.260  1.0
  O  O10  1  0.616  0.764  0.904  1.0
  O  O11  1  0.384  0.236  0.096  1.0
  O  O12  1  0.066  0.236  0.928  1.0
  O  O13  1  0.934  0.764  0.072  1.0
  O  O14  1  0.490  0.214  0.840  1.0
  O  O15  1  0.510  0.786  0.160  1.0
  O  O16  1  0.156  0.916  0.699  1.0
  O  O17  1  0.844  0.084  0.301  1.0
  O  O18  1  0.207  0.545  0.675  1.0
  O  O19  1  0.793  0.455  0.325  1.0
  O  O20  1  0.581  0.776  0.567  1.0
  O  O21  1  0.419  0.224  0.433  1.0
  O  O22  1  0.835  0.228  0.572  1.0
  O  O23  1  0.165  0.772  0.428  1.0
  P  P24  1  0.276  0.751  0.588  1.0
  P  P25  1  0.724  0.249  0.412  1.0
[/CIF]
.