The material described by Li2FeNi3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share 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. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi2Ni3 square pyramids that share corners with five equivalent O(1)Li2Ni3 square pyramids and edges with four equivalent O(3)Li2FeNi2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) 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 five equivalent O(3)Li2FeNi2 square pyramids and edges with four equivalent O(1)Li2Ni3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.850
_cell_length_b   5.850
_cell_length_c   5.862
_cell_angle_alpha   60.469
_cell_angle_beta   60.469
_cell_angle_gamma   58.554
_symmetry_Int_Tables_number   1
_cell_volume   141.224
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.723  0.723  0.797  1.0
  O  O7  1  0.253  0.749  0.785  1.0
  O  O8  1  0.749  0.253  0.785  1.0
  O  O9  1  0.226  0.226  0.787  1.0
  O  O10  1  0.774  0.774  0.213  1.0
  O  O11  1  0.251  0.747  0.215  1.0
  O  O12  1  0.747  0.251  0.215  1.0
  O  O13  1  0.277  0.277  0.203  1.0
[/CIF]
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The material described by Li2FeNi3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share 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. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi2Ni3 square pyramids that share corners with five equivalent O(1)Li2Ni3 square pyramids and edges with four equivalent O(3)Li2FeNi2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) 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 five equivalent O(3)Li2FeNi2 square pyramids and edges with four equivalent O(1)Li2Ni3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.850
_cell_length_b   5.850
_cell_length_c   5.862
_cell_angle_alpha   60.469
_cell_angle_beta   60.469
_cell_angle_gamma   58.554
_symmetry_Int_Tables_number   1
_cell_volume   141.224
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.723  0.723  0.797  1.0
  O  O7  1  0.253  0.749  0.785  1.0
  O  O8  1  0.749  0.253  0.785  1.0
  O  O9  1  0.226  0.226  0.787  1.0
  O  O10  1  0.774  0.774  0.213  1.0
  O  O11  1  0.251  0.747  0.215  1.0
  O  O12  1  0.747  0.251  0.215  1.0
  O  O13  1  0.277  0.277  0.203  1.0
[/CIF]
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