The crystal structure described by Li2FeNiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third Li site, Li(3) 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 two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, 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 four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. 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 two equivalent Li(3)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, 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 four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Fe(2), and two equivalent Ni(1) atoms to form OLi3FeNi2 octahedra that share corners with two equivalent O(1)Li3FeNi2 octahedra, corners with four equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(1)Li3FeNi2 octahedra, edges with two equivalent O(2)Li3FeNi2 octahedra, and edges with eight equivalent O(3)Li3Fe2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Fe(1), and two equivalent Ni(1) atoms to form OLi3FeNi2 octahedra that share corners with two equivalent O(2)Li3FeNi2 octahedra, corners with four equivalent O(1)Li3FeNi2 octahedra, edges with two equivalent O(1)Li3FeNi2 octahedra, edges with two equivalent O(2)Li3FeNi2 octahedra, and edges with eight equivalent O(3)Li3Fe2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with six equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(2)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF card [CIF]
data_Li2FeNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.089
_cell_length_b   4.089
_cell_length_c   5.165
_cell_angle_alpha   113.314
_cell_angle_beta   113.314
_cell_angle_gamma   90.013
_symmetry_Int_Tables_number   1
_cell_volume   71.570
_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
  Fe  Fe0  1  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Ni  Ni3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.017  0.517  0.034  1.0
  O  O5  1  0.483  0.983  0.966  1.0
  O  O6  1  0.229  0.229  0.457  1.0
  O  O7  1  0.771  0.771  0.543  1.0
[/CIF]
.
The crystal structure described by Li2FeNiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third Li site, Li(3) 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 two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, 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 four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. 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 two equivalent Li(3)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, 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 four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Fe(2), and two equivalent Ni(1) atoms to form OLi3FeNi2 octahedra that share corners with two equivalent O(1)Li3FeNi2 octahedra, corners with four equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(1)Li3FeNi2 octahedra, edges with two equivalent O(2)Li3FeNi2 octahedra, and edges with eight equivalent O(3)Li3Fe2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Fe(1), and two equivalent Ni(1) atoms to form OLi3FeNi2 octahedra that share corners with two equivalent O(2)Li3FeNi2 octahedra, corners with four equivalent O(1)Li3FeNi2 octahedra, edges with two equivalent O(1)Li3FeNi2 octahedra, edges with two equivalent O(2)Li3FeNi2 octahedra, and edges with eight equivalent O(3)Li3Fe2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with six equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(2)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF card [CIF]
data_Li2FeNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.089
_cell_length_b   4.089
_cell_length_c   5.165
_cell_angle_alpha   113.314
_cell_angle_beta   113.314
_cell_angle_gamma   90.013
_symmetry_Int_Tables_number   1
_cell_volume   71.570
_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
  Fe  Fe0  1  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Ni  Ni3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.017  0.517  0.034  1.0
  O  O5  1  0.483  0.983  0.966  1.0
  O  O6  1  0.229  0.229  0.457  1.0
  O  O7  1  0.771  0.771  0.543  1.0
[/CIF]
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