The structure described by Li2FeNi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) 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 58-63°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted OLiNi3 trigonal pyramids that share corners with three equivalent O(1)LiNi3 trigonal pyramids, corners with nine equivalent O(2)LiFeNi2 trigonal pyramids, and edges with three equivalent O(2)LiFeNi2 trigonal pyramids. 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 trigonal pyramids that share corners with three equivalent O(1)LiNi3 trigonal pyramids, corners with nine equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid, and edges with two equivalent O(2)LiFeNi2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.837
_cell_length_c   5.837
_cell_angle_alpha   59.241
_cell_angle_beta   59.241
_cell_angle_gamma   59.241
_symmetry_Int_Tables_number   1
_cell_volume   138.201
_cell_formula_units_Z   1
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  0.879  0.879  0.879  1.0
  Li  Li1  1  0.121  0.121  0.121  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.738  0.738  0.738  1.0
  O  O7  1  0.292  0.744  0.744  1.0
  O  O8  1  0.744  0.744  0.292  1.0
  O  O9  1  0.744  0.292  0.744  1.0
  O  O10  1  0.256  0.708  0.256  1.0
  O  O11  1  0.256  0.256  0.708  1.0
  O  O12  1  0.708  0.256  0.256  1.0
  O  O13  1  0.262  0.262  0.262  1.0
[/CIF]
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The structure described by Li2FeNi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) 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 58-63°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted OLiNi3 trigonal pyramids that share corners with three equivalent O(1)LiNi3 trigonal pyramids, corners with nine equivalent O(2)LiFeNi2 trigonal pyramids, and edges with three equivalent O(2)LiFeNi2 trigonal pyramids. 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 trigonal pyramids that share corners with three equivalent O(1)LiNi3 trigonal pyramids, corners with nine equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid, and edges with two equivalent O(2)LiFeNi2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.837
_cell_length_c   5.837
_cell_angle_alpha   59.241
_cell_angle_beta   59.241
_cell_angle_gamma   59.241
_symmetry_Int_Tables_number   1
_cell_volume   138.201
_cell_formula_units_Z   1
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  0.879  0.879  0.879  1.0
  Li  Li1  1  0.121  0.121  0.121  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.738  0.738  0.738  1.0
  O  O7  1  0.292  0.744  0.744  1.0
  O  O8  1  0.744  0.744  0.292  1.0
  O  O9  1  0.744  0.292  0.744  1.0
  O  O10  1  0.256  0.708  0.256  1.0
  O  O11  1  0.256  0.256  0.708  1.0
  O  O12  1  0.708  0.256  0.256  1.0
  O  O13  1  0.262  0.262  0.262  1.0
[/CIF]
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