The crystal structure described by Li2Fe3NiO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Ni(1) atom to form a mixture of edge and corner-sharing OLi2Fe2Ni square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   5.830
_cell_angle_alpha   61.659
_cell_angle_beta   61.659
_cell_angle_gamma   60.489
_symmetry_Int_Tables_number   1
_cell_volume   134.939
_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  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.762  0.273  0.210  1.0
  O  O7  1  0.264  0.264  0.206  1.0
  O  O8  1  0.273  0.762  0.210  1.0
  O  O9  1  0.762  0.762  0.201  1.0
  O  O10  1  0.238  0.238  0.799  1.0
  O  O11  1  0.727  0.238  0.790  1.0
  O  O12  1  0.736  0.736  0.794  1.0
  O  O13  1  0.238  0.727  0.790  1.0
[/CIF]
.
The crystal structure described by Li2Fe3NiO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Ni(1) atom to form a mixture of edge and corner-sharing OLi2Fe2Ni square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   5.830
_cell_angle_alpha   61.659
_cell_angle_beta   61.659
_cell_angle_gamma   60.489
_symmetry_Int_Tables_number   1
_cell_volume   134.939
_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  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.762  0.273  0.210  1.0
  O  O7  1  0.264  0.264  0.206  1.0
  O  O8  1  0.273  0.762  0.210  1.0
  O  O9  1  0.762  0.762  0.201  1.0
  O  O10  1  0.238  0.238  0.799  1.0
  O  O11  1  0.727  0.238  0.790  1.0
  O  O12  1  0.736  0.736  0.794  1.0
  O  O13  1  0.238  0.727  0.790  1.0
[/CIF]
.