The material structure described by LiNbFeO4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Nb(1)O4 tetrahedra, corners with two equivalent Nb(3)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), one O(8), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Nb(3)O4 tetrahedra, corners with two equivalent Nb(1)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form NbO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the second Nb site, Nb(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form NbO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the third Nb site, Nb(3) is bonded to two equivalent O(2) and two equivalent O(7) atoms to form NbO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Nb(3)O4 tetrahedra, corners with two equivalent Nb(1)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Nb(1)O4 tetrahedra, corners with two equivalent Nb(3)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), and two equivalent Fe(2) atoms. In the second O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(1), and one Fe(2) atom. In the third O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Fe(1) atoms. In the fifth O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Nb(2), and one Fe(2) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Nb(3), and one Fe(2) atom. In the seventh O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Fe(1) atom. In the eighth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Nb(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiNbFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.142
_cell_length_b   6.143
_cell_length_c   8.785
_cell_angle_alpha   89.933
_cell_angle_beta   90.072
_cell_angle_gamma   90.331
_symmetry_Int_Tables_number   1
_cell_volume   331.472
_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
  Li  Li0  1  1.000  0.235  1.000  1.0
  Li  Li1  1  0.000  0.765  0.500  1.0
  Li  Li2  1  0.235  1.000  0.250  1.0
  Li  Li3  1  0.765  0.000  0.750  1.0
  Nb  Nb4  1  0.252  0.252  0.625  1.0
  Nb  Nb5  1  0.250  0.748  0.875  1.0
  Nb  Nb6  1  0.748  0.250  0.375  1.0
  Nb  Nb7  1  0.749  0.749  0.125  1.0
  Fe  Fe8  1  0.500  0.758  0.500  1.0
  Fe  Fe9  1  0.758  0.500  0.750  1.0
  Fe  Fe10  1  0.242  0.501  0.250  1.0
  Fe  Fe11  1  0.500  0.242  0.000  1.0
  O  O12  1  0.999  0.252  0.254  1.0
  O  O13  1  0.002  0.745  0.246  1.0
  O  O14  1  0.253  0.999  0.996  1.0
  O  O15  1  0.251  0.002  0.504  1.0
  O  O16  1  0.745  0.001  0.004  1.0
  O  O17  1  0.744  0.997  0.496  1.0
  O  O18  1  0.002  0.251  0.746  1.0
  O  O19  1  0.997  0.744  0.754  1.0
  O  O20  1  0.257  0.498  0.002  1.0
  O  O21  1  0.258  0.504  0.498  1.0
  O  O22  1  0.497  0.258  0.248  1.0
  O  O23  1  0.499  0.746  0.251  1.0
  O  O24  1  0.504  0.258  0.752  1.0
  O  O25  1  0.500  0.747  0.748  1.0
  O  O26  1  0.747  0.500  0.502  1.0
  O  O27  1  0.745  0.499  0.999  1.0
[/CIF]
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The material structure described by LiNbFeO4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Nb(1)O4 tetrahedra, corners with two equivalent Nb(3)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), one O(8), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Nb(3)O4 tetrahedra, corners with two equivalent Nb(1)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form NbO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the second Nb site, Nb(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form NbO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the third Nb site, Nb(3) is bonded to two equivalent O(2) and two equivalent O(7) atoms to form NbO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Nb(3)O4 tetrahedra, corners with two equivalent Nb(1)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Nb(1)O4 tetrahedra, corners with two equivalent Nb(3)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), and two equivalent Fe(2) atoms. In the second O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(1), and one Fe(2) atom. In the third O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Fe(1) atoms. In the fifth O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Nb(2), and one Fe(2) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Nb(3), and one Fe(2) atom. In the seventh O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Fe(1) atom. In the eighth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Nb(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiNbFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.142
_cell_length_b   6.143
_cell_length_c   8.785
_cell_angle_alpha   89.933
_cell_angle_beta   90.072
_cell_angle_gamma   90.331
_symmetry_Int_Tables_number   1
_cell_volume   331.472
_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
  Li  Li0  1  1.000  0.235  1.000  1.0
  Li  Li1  1  0.000  0.765  0.500  1.0
  Li  Li2  1  0.235  1.000  0.250  1.0
  Li  Li3  1  0.765  0.000  0.750  1.0
  Nb  Nb4  1  0.252  0.252  0.625  1.0
  Nb  Nb5  1  0.250  0.748  0.875  1.0
  Nb  Nb6  1  0.748  0.250  0.375  1.0
  Nb  Nb7  1  0.749  0.749  0.125  1.0
  Fe  Fe8  1  0.500  0.758  0.500  1.0
  Fe  Fe9  1  0.758  0.500  0.750  1.0
  Fe  Fe10  1  0.242  0.501  0.250  1.0
  Fe  Fe11  1  0.500  0.242  0.000  1.0
  O  O12  1  0.999  0.252  0.254  1.0
  O  O13  1  0.002  0.745  0.246  1.0
  O  O14  1  0.253  0.999  0.996  1.0
  O  O15  1  0.251  0.002  0.504  1.0
  O  O16  1  0.745  0.001  0.004  1.0
  O  O17  1  0.744  0.997  0.496  1.0
  O  O18  1  0.002  0.251  0.746  1.0
  O  O19  1  0.997  0.744  0.754  1.0
  O  O20  1  0.257  0.498  0.002  1.0
  O  O21  1  0.258  0.504  0.498  1.0
  O  O22  1  0.497  0.258  0.248  1.0
  O  O23  1  0.499  0.746  0.251  1.0
  O  O24  1  0.504  0.258  0.752  1.0
  O  O25  1  0.500  0.747  0.748  1.0
  O  O26  1  0.747  0.500  0.502  1.0
  O  O27  1  0.745  0.499  0.999  1.0
[/CIF]
.