The material described by Li2FeNi3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Fe(1), and two equivalent Ni(1) atoms to form distorted OLiFeNi2 tetrahedra that share  a cornercorner with one O(3)LiNi3 tetrahedra, corners with two equivalent O(2)LiFeNi2 tetrahedra, corners with two equivalent O(4)LiNi3 tetrahedra,  an edgeedge with one O(3)LiNi3 tetrahedra, and edges with two equivalent O(2)LiFeNi2 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted OLiNi3 tetrahedra that share corners with three equivalent O(2)LiFeNi2 tetrahedra, corners with three equivalent O(4)LiNi3 tetrahedra, and edges with three equivalent O(2)LiFeNi2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Ni(1) atoms to form OLiNi3 tetrahedra that share corners with three equivalent O(3)LiNi3 tetrahedra and corners with six equivalent O(2)LiFeNi2 tetrahedra. is represented by the CIF file [CIF]
data_Li2FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.685
_cell_length_b   5.685
_cell_length_c   9.096
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   254.627
_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
  Li  Li0  1  0.333  0.667  0.894  1.0
  Li  Li1  1  0.000  0.000  0.996  1.0
  Li  Li2  1  0.000  0.000  0.496  1.0
  Li  Li3  1  0.667  0.333  0.394  1.0
  Fe  Fe4  1  0.333  0.667  0.491  1.0
  Fe  Fe5  1  0.667  0.333  0.991  1.0
  Ni  Ni6  1  0.170  0.830  0.213  1.0
  Ni  Ni7  1  0.170  0.340  0.213  1.0
  Ni  Ni8  1  0.660  0.830  0.213  1.0
  Ni  Ni9  1  0.340  0.170  0.713  1.0
  Ni  Ni10  1  0.830  0.660  0.713  1.0
  Ni  Ni11  1  0.830  0.170  0.713  1.0
  O  O12  1  0.168  0.832  0.592  1.0
  O  O13  1  0.042  0.521  0.347  1.0
  O  O14  1  0.333  0.667  0.112  1.0
  O  O15  1  0.000  0.000  0.304  1.0
  O  O16  1  0.000  0.000  0.804  1.0
  O  O17  1  0.168  0.336  0.592  1.0
  O  O18  1  0.479  0.958  0.347  1.0
  O  O19  1  0.479  0.521  0.347  1.0
  O  O20  1  0.336  0.168  0.092  1.0
  O  O21  1  0.664  0.832  0.592  1.0
  O  O22  1  0.521  0.479  0.847  1.0
  O  O23  1  0.521  0.042  0.847  1.0
  O  O24  1  0.667  0.333  0.612  1.0
  O  O25  1  0.832  0.664  0.092  1.0
  O  O26  1  0.958  0.479  0.847  1.0
  O  O27  1  0.832  0.168  0.092  1.0
[/CIF]
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The material described by Li2FeNi3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Fe(1), and two equivalent Ni(1) atoms to form distorted OLiFeNi2 tetrahedra that share  a cornercorner with one O(3)LiNi3 tetrahedra, corners with two equivalent O(2)LiFeNi2 tetrahedra, corners with two equivalent O(4)LiNi3 tetrahedra,  an edgeedge with one O(3)LiNi3 tetrahedra, and edges with two equivalent O(2)LiFeNi2 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted OLiNi3 tetrahedra that share corners with three equivalent O(2)LiFeNi2 tetrahedra, corners with three equivalent O(4)LiNi3 tetrahedra, and edges with three equivalent O(2)LiFeNi2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Ni(1) atoms to form OLiNi3 tetrahedra that share corners with three equivalent O(3)LiNi3 tetrahedra and corners with six equivalent O(2)LiFeNi2 tetrahedra. is represented by the CIF file [CIF]
data_Li2FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.685
_cell_length_b   5.685
_cell_length_c   9.096
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   254.627
_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
  Li  Li0  1  0.333  0.667  0.894  1.0
  Li  Li1  1  0.000  0.000  0.996  1.0
  Li  Li2  1  0.000  0.000  0.496  1.0
  Li  Li3  1  0.667  0.333  0.394  1.0
  Fe  Fe4  1  0.333  0.667  0.491  1.0
  Fe  Fe5  1  0.667  0.333  0.991  1.0
  Ni  Ni6  1  0.170  0.830  0.213  1.0
  Ni  Ni7  1  0.170  0.340  0.213  1.0
  Ni  Ni8  1  0.660  0.830  0.213  1.0
  Ni  Ni9  1  0.340  0.170  0.713  1.0
  Ni  Ni10  1  0.830  0.660  0.713  1.0
  Ni  Ni11  1  0.830  0.170  0.713  1.0
  O  O12  1  0.168  0.832  0.592  1.0
  O  O13  1  0.042  0.521  0.347  1.0
  O  O14  1  0.333  0.667  0.112  1.0
  O  O15  1  0.000  0.000  0.304  1.0
  O  O16  1  0.000  0.000  0.804  1.0
  O  O17  1  0.168  0.336  0.592  1.0
  O  O18  1  0.479  0.958  0.347  1.0
  O  O19  1  0.479  0.521  0.347  1.0
  O  O20  1  0.336  0.168  0.092  1.0
  O  O21  1  0.664  0.832  0.592  1.0
  O  O22  1  0.521  0.479  0.847  1.0
  O  O23  1  0.521  0.042  0.847  1.0
  O  O24  1  0.667  0.333  0.612  1.0
  O  O25  1  0.832  0.664  0.092  1.0
  O  O26  1  0.958  0.479  0.847  1.0
  O  O27  1  0.832  0.168  0.092  1.0
[/CIF]
.