The compound described by Li2Fe3NiO8 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted 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 two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted 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(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted 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 two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(3), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Li2Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.911
_cell_length_b   5.923
_cell_length_c   5.976
_cell_angle_alpha   119.396
_cell_angle_beta   90.115
_cell_angle_gamma   119.577
_symmetry_Int_Tables_number   1
_cell_volume   150.088
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.736  0.440  0.789  1.0
  O  O7  1  0.273  0.942  0.784  1.0
  O  O8  1  0.736  0.938  0.785  1.0
  O  O9  1  0.289  0.459  0.795  1.0
  O  O10  1  0.711  0.541  0.205  1.0
  O  O11  1  0.264  0.062  0.215  1.0
  O  O12  1  0.727  0.058  0.216  1.0
  O  O13  1  0.264  0.560  0.211  1.0
[/CIF]
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The compound described by Li2Fe3NiO8 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted 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 two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted 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(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted 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 two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(3), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Li2Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.911
_cell_length_b   5.923
_cell_length_c   5.976
_cell_angle_alpha   119.396
_cell_angle_beta   90.115
_cell_angle_gamma   119.577
_symmetry_Int_Tables_number   1
_cell_volume   150.088
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.736  0.440  0.789  1.0
  O  O7  1  0.273  0.942  0.784  1.0
  O  O8  1  0.736  0.938  0.785  1.0
  O  O9  1  0.289  0.459  0.795  1.0
  O  O10  1  0.711  0.541  0.205  1.0
  O  O11  1  0.264  0.062  0.215  1.0
  O  O12  1  0.727  0.058  0.216  1.0
  O  O13  1  0.264  0.560  0.211  1.0
[/CIF]
.