The material structure described by Na2LiFeO4 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) 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 Fe(1)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Na(1)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, edges with two equivalent Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with four equivalent Na(2)O6 octahedra, corners with four equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids, edges with four equivalent Na(1)O6 octahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-88°. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 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 trigonal pyramids,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 11-78°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Li(1), and one Fe(1) atom. In the second O site, O(2) is bonded to one Na(2), two equivalent Na(1), one Li(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing ONa3LiFe trigonal bipyramids. In the third O site, O(3) is bonded to one Na(2), two equivalent Na(1), one Li(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing ONa3LiFe trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.337
_cell_length_b   7.740
_cell_length_c   8.538
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.805
_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  0.739  0.500  0.000  1.0
  Na  Na1  1  0.000  0.759  0.242  1.0
  Na  Na2  1  0.500  0.259  0.258  1.0
  Na  Na3  1  0.239  0.000  0.500  1.0
  Na  Na4  1  0.761  0.000  0.500  1.0
  Na  Na5  1  0.500  0.741  0.742  1.0
  Na  Na6  1  0.000  0.241  0.758  1.0
  Na  Na7  1  0.261  0.500  0.000  1.0
  Li  Li8  1  0.500  0.838  0.085  1.0
  Li  Li9  1  0.000  0.338  0.415  1.0
  Li  Li10  1  0.000  0.662  0.585  1.0
  Li  Li11  1  0.500  0.162  0.915  1.0
  Fe  Fe12  1  0.000  0.211  0.131  1.0
  Fe  Fe13  1  0.500  0.711  0.369  1.0
  Fe  Fe14  1  0.500  0.289  0.631  1.0
  Fe  Fe15  1  0.000  0.789  0.869  1.0
  O  O16  1  0.756  0.201  0.035  1.0
  O  O17  1  0.244  0.201  0.035  1.0
  O  O18  1  0.500  0.581  0.203  1.0
  O  O19  1  0.000  0.425  0.199  1.0
  O  O20  1  0.500  0.925  0.301  1.0
  O  O21  1  0.000  0.081  0.297  1.0
  O  O22  1  0.256  0.701  0.465  1.0
  O  O23  1  0.744  0.701  0.465  1.0
  O  O24  1  0.744  0.299  0.535  1.0
  O  O25  1  0.256  0.299  0.535  1.0
  O  O26  1  0.000  0.919  0.703  1.0
  O  O27  1  0.500  0.075  0.699  1.0
  O  O28  1  0.000  0.575  0.801  1.0
  O  O29  1  0.500  0.419  0.797  1.0
  O  O30  1  0.756  0.799  0.965  1.0
  O  O31  1  0.244  0.799  0.965  1.0
[/CIF]
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The material structure described by Na2LiFeO4 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) 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 Fe(1)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Na(1)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, edges with two equivalent Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with four equivalent Na(2)O6 octahedra, corners with four equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids, edges with four equivalent Na(1)O6 octahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-88°. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 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 trigonal pyramids,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 11-78°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Li(1), and one Fe(1) atom. In the second O site, O(2) is bonded to one Na(2), two equivalent Na(1), one Li(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing ONa3LiFe trigonal bipyramids. In the third O site, O(3) is bonded to one Na(2), two equivalent Na(1), one Li(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing ONa3LiFe trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.337
_cell_length_b   7.740
_cell_length_c   8.538
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.805
_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  0.739  0.500  0.000  1.0
  Na  Na1  1  0.000  0.759  0.242  1.0
  Na  Na2  1  0.500  0.259  0.258  1.0
  Na  Na3  1  0.239  0.000  0.500  1.0
  Na  Na4  1  0.761  0.000  0.500  1.0
  Na  Na5  1  0.500  0.741  0.742  1.0
  Na  Na6  1  0.000  0.241  0.758  1.0
  Na  Na7  1  0.261  0.500  0.000  1.0
  Li  Li8  1  0.500  0.838  0.085  1.0
  Li  Li9  1  0.000  0.338  0.415  1.0
  Li  Li10  1  0.000  0.662  0.585  1.0
  Li  Li11  1  0.500  0.162  0.915  1.0
  Fe  Fe12  1  0.000  0.211  0.131  1.0
  Fe  Fe13  1  0.500  0.711  0.369  1.0
  Fe  Fe14  1  0.500  0.289  0.631  1.0
  Fe  Fe15  1  0.000  0.789  0.869  1.0
  O  O16  1  0.756  0.201  0.035  1.0
  O  O17  1  0.244  0.201  0.035  1.0
  O  O18  1  0.500  0.581  0.203  1.0
  O  O19  1  0.000  0.425  0.199  1.0
  O  O20  1  0.500  0.925  0.301  1.0
  O  O21  1  0.000  0.081  0.297  1.0
  O  O22  1  0.256  0.701  0.465  1.0
  O  O23  1  0.744  0.701  0.465  1.0
  O  O24  1  0.744  0.299  0.535  1.0
  O  O25  1  0.256  0.299  0.535  1.0
  O  O26  1  0.000  0.919  0.703  1.0
  O  O27  1  0.500  0.075  0.699  1.0
  O  O28  1  0.000  0.575  0.801  1.0
  O  O29  1  0.500  0.419  0.797  1.0
  O  O30  1  0.756  0.799  0.965  1.0
  O  O31  1  0.244  0.799  0.965  1.0
[/CIF]
.