The compound described by Li3FeNi3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra 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)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra and edges with twelve equivalent O(2)Li2FeNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Ni(1) atoms to form OLi2FeNi2 square pyramids that share corners with nine equivalent O(2)Li2FeNi2 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with four equivalent O(2)Li2FeNi2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.881
_cell_length_b   5.881
_cell_length_c   5.881
_cell_angle_alpha   59.304
_cell_angle_beta   59.304
_cell_angle_gamma   59.304
_symmetry_Int_Tables_number   1
_cell_volume   141.530
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.262  0.262  0.262  1.0
  O  O8  1  0.772  0.772  0.237  1.0
  O  O9  1  0.237  0.772  0.772  1.0
  O  O10  1  0.738  0.738  0.738  1.0
  O  O11  1  0.772  0.237  0.772  1.0
  O  O12  1  0.228  0.228  0.763  1.0
  O  O13  1  0.763  0.228  0.228  1.0
  O  O14  1  0.228  0.763  0.228  1.0
[/CIF]
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The compound described by Li3FeNi3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra 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)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra and edges with twelve equivalent O(2)Li2FeNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Ni(1) atoms to form OLi2FeNi2 square pyramids that share corners with nine equivalent O(2)Li2FeNi2 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with four equivalent O(2)Li2FeNi2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.881
_cell_length_b   5.881
_cell_length_c   5.881
_cell_angle_alpha   59.304
_cell_angle_beta   59.304
_cell_angle_gamma   59.304
_symmetry_Int_Tables_number   1
_cell_volume   141.530
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.262  0.262  0.262  1.0
  O  O8  1  0.772  0.772  0.237  1.0
  O  O9  1  0.237  0.772  0.772  1.0
  O  O10  1  0.738  0.738  0.738  1.0
  O  O11  1  0.772  0.237  0.772  1.0
  O  O12  1  0.228  0.228  0.763  1.0
  O  O13  1  0.763  0.228  0.228  1.0
  O  O14  1  0.228  0.763  0.228  1.0
[/CIF]
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