The crystal structure described by Na2Li3FeO4 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with four equivalent Na(2)O6 octahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, and edges with two equivalent Fe(1)O4 tetrahedra. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-54°. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-80°. Fe(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-81°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), two equivalent Na(2), one Li(2), two equivalent Li(1), and one Fe(1) atom. In the second O site, O(1) is bonded in a 7-coordinate geometry to one Na(1), two equivalent Na(2), one Li(2), two equivalent Li(1), and one Fe(1) atom. In the third O site, O(2) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), one Li(2), two equivalent Li(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Na2Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.653
_cell_length_b   8.031
_cell_length_c   8.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.128
_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  0.000  0.258  0.752  1.0
  Na  Na1  1  0.000  0.742  0.248  1.0
  Na  Na2  1  0.500  0.758  0.748  1.0
  Na  Na3  1  0.500  0.242  0.252  1.0
  Na  Na4  1  0.740  0.500  0.000  1.0
  Na  Na5  1  0.760  0.000  0.500  1.0
  Na  Na6  1  0.260  0.500  0.000  1.0
  Na  Na7  1  0.240  0.000  0.500  1.0
  Li  Li8  1  0.756  0.486  0.352  1.0
  Li  Li9  1  0.756  0.514  0.648  1.0
  Li  Li10  1  0.744  0.986  0.148  1.0
  Li  Li11  1  0.744  0.014  0.852  1.0
  Li  Li12  1  0.244  0.514  0.648  1.0
  Li  Li13  1  0.244  0.486  0.352  1.0
  Li  Li14  1  0.256  0.014  0.852  1.0
  Li  Li15  1  0.256  0.986  0.148  1.0
  Li  Li16  1  0.000  0.268  0.415  1.0
  Li  Li17  1  0.000  0.732  0.585  1.0
  Li  Li18  1  0.500  0.768  0.085  1.0
  Li  Li19  1  0.500  0.232  0.915  1.0
  Fe  Fe20  1  0.000  0.774  0.877  1.0
  Fe  Fe21  1  0.000  0.226  0.123  1.0
  Fe  Fe22  1  0.500  0.274  0.623  1.0
  Fe  Fe23  1  0.500  0.726  0.377  1.0
  O  O24  1  0.000  0.560  0.775  1.0
  O  O25  1  0.000  0.440  0.225  1.0
  O  O26  1  0.500  0.060  0.725  1.0
  O  O27  1  0.500  0.940  0.275  1.0
  O  O28  1  0.756  0.804  0.990  1.0
  O  O29  1  0.756  0.196  0.010  1.0
  O  O30  1  0.744  0.304  0.510  1.0
  O  O31  1  0.744  0.696  0.490  1.0
  O  O32  1  0.244  0.196  0.010  1.0
  O  O33  1  0.244  0.804  0.990  1.0
  O  O34  1  0.256  0.696  0.490  1.0
  O  O35  1  0.256  0.304  0.510  1.0
  O  O36  1  0.000  0.952  0.723  1.0
  O  O37  1  0.000  0.048  0.277  1.0
  O  O38  1  0.500  0.452  0.777  1.0
  O  O39  1  0.500  0.548  0.223  1.0
[/CIF]
.
The crystal structure described by Na2Li3FeO4 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with four equivalent Na(2)O6 octahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with eight equivalent Li(1)O4 tetrahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, and edges with two equivalent Fe(1)O4 tetrahedra. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-54°. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-80°. Fe(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-81°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), two equivalent Na(2), one Li(2), two equivalent Li(1), and one Fe(1) atom. In the second O site, O(1) is bonded in a 7-coordinate geometry to one Na(1), two equivalent Na(2), one Li(2), two equivalent Li(1), and one Fe(1) atom. In the third O site, O(2) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), one Li(2), two equivalent Li(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Na2Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.653
_cell_length_b   8.031
_cell_length_c   8.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.128
_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  0.000  0.258  0.752  1.0
  Na  Na1  1  0.000  0.742  0.248  1.0
  Na  Na2  1  0.500  0.758  0.748  1.0
  Na  Na3  1  0.500  0.242  0.252  1.0
  Na  Na4  1  0.740  0.500  0.000  1.0
  Na  Na5  1  0.760  0.000  0.500  1.0
  Na  Na6  1  0.260  0.500  0.000  1.0
  Na  Na7  1  0.240  0.000  0.500  1.0
  Li  Li8  1  0.756  0.486  0.352  1.0
  Li  Li9  1  0.756  0.514  0.648  1.0
  Li  Li10  1  0.744  0.986  0.148  1.0
  Li  Li11  1  0.744  0.014  0.852  1.0
  Li  Li12  1  0.244  0.514  0.648  1.0
  Li  Li13  1  0.244  0.486  0.352  1.0
  Li  Li14  1  0.256  0.014  0.852  1.0
  Li  Li15  1  0.256  0.986  0.148  1.0
  Li  Li16  1  0.000  0.268  0.415  1.0
  Li  Li17  1  0.000  0.732  0.585  1.0
  Li  Li18  1  0.500  0.768  0.085  1.0
  Li  Li19  1  0.500  0.232  0.915  1.0
  Fe  Fe20  1  0.000  0.774  0.877  1.0
  Fe  Fe21  1  0.000  0.226  0.123  1.0
  Fe  Fe22  1  0.500  0.274  0.623  1.0
  Fe  Fe23  1  0.500  0.726  0.377  1.0
  O  O24  1  0.000  0.560  0.775  1.0
  O  O25  1  0.000  0.440  0.225  1.0
  O  O26  1  0.500  0.060  0.725  1.0
  O  O27  1  0.500  0.940  0.275  1.0
  O  O28  1  0.756  0.804  0.990  1.0
  O  O29  1  0.756  0.196  0.010  1.0
  O  O30  1  0.744  0.304  0.510  1.0
  O  O31  1  0.744  0.696  0.490  1.0
  O  O32  1  0.244  0.196  0.010  1.0
  O  O33  1  0.244  0.804  0.990  1.0
  O  O34  1  0.256  0.696  0.490  1.0
  O  O35  1  0.256  0.304  0.510  1.0
  O  O36  1  0.000  0.952  0.723  1.0
  O  O37  1  0.000  0.048  0.277  1.0
  O  O38  1  0.500  0.452  0.777  1.0
  O  O39  1  0.500  0.548  0.223  1.0
[/CIF]
.