The compound described by Li2FeNiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) 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 four equivalent Li(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), 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 four equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(4)Li3Fe2Ni octahedra, and edges with four equivalent O(2)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Fe(1), 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 four equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(4)Li3Fe2Ni octahedra, and edges with four equivalent O(1)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with two equivalent O(4)Li3Fe2Ni octahedra, corners with four equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(4)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 0-9°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with two equivalent O(3)Li3Fe2Ni octahedra, corners with four equivalent O(4)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 0-9°. is represented by the CIF file [CIF]
data_Li2FeNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.033
_cell_length_b   4.173
_cell_length_c   5.161
_cell_angle_alpha   113.715
_cell_angle_beta   112.998
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   71.907
_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  0.247  0.748  0.494  1.0
  Li  Li1  1  0.755  0.255  0.511  1.0
  Li  Li2  1  0.493  0.493  0.986  1.0
  Ni  Ni3  1  0.002  0.003  0.005  1.0
  O  O4  1  0.023  0.523  0.046  1.0
  O  O5  1  0.476  0.976  0.952  1.0
  O  O6  1  0.237  0.237  0.474  1.0
  O  O7  1  0.766  0.766  0.533  1.0
[/CIF]
.
The compound described by Li2FeNiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) 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 four equivalent Li(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), 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 four equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(4)Li3Fe2Ni octahedra, and edges with four equivalent O(2)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Fe(1), 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 four equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(4)Li3Fe2Ni octahedra, and edges with four equivalent O(1)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with two equivalent O(4)Li3Fe2Ni octahedra, corners with four equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(4)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 0-9°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with two equivalent O(3)Li3Fe2Ni octahedra, corners with four equivalent O(4)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 0-9°. is represented by the CIF file [CIF]
data_Li2FeNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.033
_cell_length_b   4.173
_cell_length_c   5.161
_cell_angle_alpha   113.715
_cell_angle_beta   112.998
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   71.907
_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  0.247  0.748  0.494  1.0
  Li  Li1  1  0.755  0.255  0.511  1.0
  Li  Li2  1  0.493  0.493  0.986  1.0
  Ni  Ni3  1  0.002  0.003  0.005  1.0
  O  O4  1  0.023  0.523  0.046  1.0
  O  O5  1  0.476  0.976  0.952  1.0
  O  O6  1  0.237  0.237  0.474  1.0
  O  O7  1  0.766  0.766  0.533  1.0
[/CIF]
.