The material described by Li2Fe3NiO8 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 Ni(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(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 Fe(1) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiFe2Ni trigonal pyramids, and edges with three equivalent O(2)LiFe2Ni trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiFe2Ni trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid, and edges with two equivalent O(2)LiFe2Ni trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.873
_cell_length_b   5.873
_cell_length_c   5.873
_cell_angle_alpha   58.640
_cell_angle_beta   58.640
_cell_angle_gamma   58.640
_symmetry_Int_Tables_number   1
_cell_volume   138.809
_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  0.122  0.122  0.122  1.0
  Li  Li1  1  0.878  0.878  0.878  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.262  0.262  0.262  1.0
  O  O7  1  0.252  0.252  0.709  1.0
  O  O8  1  0.252  0.709  0.252  1.0
  O  O9  1  0.709  0.252  0.252  1.0
  O  O10  1  0.291  0.748  0.748  1.0
  O  O11  1  0.748  0.291  0.748  1.0
  O  O12  1  0.748  0.748  0.291  1.0
  O  O13  1  0.738  0.738  0.738  1.0
[/CIF]
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The material described by Li2Fe3NiO8 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 Ni(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(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 Fe(1) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiFe2Ni trigonal pyramids, and edges with three equivalent O(2)LiFe2Ni trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiFe2Ni trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid, and edges with two equivalent O(2)LiFe2Ni trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.873
_cell_length_b   5.873
_cell_length_c   5.873
_cell_angle_alpha   58.640
_cell_angle_beta   58.640
_cell_angle_gamma   58.640
_symmetry_Int_Tables_number   1
_cell_volume   138.809
_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  0.122  0.122  0.122  1.0
  Li  Li1  1  0.878  0.878  0.878  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.262  0.262  0.262  1.0
  O  O7  1  0.252  0.252  0.709  1.0
  O  O8  1  0.252  0.709  0.252  1.0
  O  O9  1  0.709  0.252  0.252  1.0
  O  O10  1  0.291  0.748  0.748  1.0
  O  O11  1  0.748  0.291  0.748  1.0
  O  O12  1  0.748  0.748  0.291  1.0
  O  O13  1  0.738  0.738  0.738  1.0
[/CIF]
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