The material structure described by Li3Fe2(NiO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 8-10°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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 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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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(4) 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 Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 8-10°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six 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 two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Ni site, Ni(2) 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(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 5-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi2FeNi2 square pyramids that share corners with two equivalent O(2)Li2Fe2Ni square pyramids, corners with two equivalent O(4)Li2Fe2Ni square pyramids, corners with five equivalent O(1)Li2FeNi2 square pyramids, edges with four equivalent O(3)Li3FeNi2 octahedra, edges with two equivalent O(2)Li2Fe2Ni square pyramids, and edges with two equivalent O(4)Li2Fe2Ni square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Ni(2) atom to form OLi2Fe2Ni square pyramids that share corners with two equivalent O(4)Li2Fe2Ni square pyramids, corners with two equivalent O(1)Li2FeNi2 square pyramids, corners with five equivalent O(2)Li2Fe2Ni square pyramids, edges with four equivalent O(3)Li3FeNi2 octahedra, edges with two equivalent O(4)Li2Fe2Ni square pyramids, and edges with two equivalent O(1)Li2FeNi2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(2), one Ni(1), and one Ni(2) atom to form OLi3FeNi2 octahedra that share corners with six equivalent O(3)Li3FeNi2 octahedra, edges with four equivalent O(2)Li2Fe2Ni square pyramids, edges with four equivalent O(4)Li2Fe2Ni square pyramids, and edges with four equivalent O(1)Li2FeNi2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share corners with two equivalent O(2)Li2Fe2Ni square pyramids, corners with two equivalent O(1)Li2FeNi2 square pyramids, corners with five equivalent O(4)Li2Fe2Ni square pyramids, edges with four equivalent O(3)Li3FeNi2 octahedra, edges with two equivalent O(2)Li2Fe2Ni square pyramids, and edges with two equivalent O(1)Li2FeNi2 square pyramids. is represented by the CIF file [CIF]
data_Li3Fe2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.843
_cell_length_b   5.867
_cell_length_c   5.907
_cell_angle_alpha   119.289
_cell_angle_beta   119.569
_cell_angle_gamma   90.066
_symmetry_Int_Tables_number   1
_cell_volume   145.525
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.711  0.213  0.452  1.0
  O  O8  1  0.263  0.769  0.989  1.0
  O  O9  1  0.259  0.223  0.478  1.0
  O  O10  1  0.729  0.772  0.994  1.0
  O  O11  1  0.271  0.228  0.006  1.0
  O  O12  1  0.741  0.777  0.522  1.0
  O  O13  1  0.737  0.231  0.011  1.0
  O  O14  1  0.289  0.787  0.548  1.0
[/CIF]
.
The material structure described by Li3Fe2(NiO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 8-10°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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 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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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(4) 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 Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 8-10°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six 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 two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Ni site, Ni(2) 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(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 5-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi2FeNi2 square pyramids that share corners with two equivalent O(2)Li2Fe2Ni square pyramids, corners with two equivalent O(4)Li2Fe2Ni square pyramids, corners with five equivalent O(1)Li2FeNi2 square pyramids, edges with four equivalent O(3)Li3FeNi2 octahedra, edges with two equivalent O(2)Li2Fe2Ni square pyramids, and edges with two equivalent O(4)Li2Fe2Ni square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Ni(2) atom to form OLi2Fe2Ni square pyramids that share corners with two equivalent O(4)Li2Fe2Ni square pyramids, corners with two equivalent O(1)Li2FeNi2 square pyramids, corners with five equivalent O(2)Li2Fe2Ni square pyramids, edges with four equivalent O(3)Li3FeNi2 octahedra, edges with two equivalent O(4)Li2Fe2Ni square pyramids, and edges with two equivalent O(1)Li2FeNi2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(2), one Ni(1), and one Ni(2) atom to form OLi3FeNi2 octahedra that share corners with six equivalent O(3)Li3FeNi2 octahedra, edges with four equivalent O(2)Li2Fe2Ni square pyramids, edges with four equivalent O(4)Li2Fe2Ni square pyramids, and edges with four equivalent O(1)Li2FeNi2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share corners with two equivalent O(2)Li2Fe2Ni square pyramids, corners with two equivalent O(1)Li2FeNi2 square pyramids, corners with five equivalent O(4)Li2Fe2Ni square pyramids, edges with four equivalent O(3)Li3FeNi2 octahedra, edges with two equivalent O(2)Li2Fe2Ni square pyramids, and edges with two equivalent O(1)Li2FeNi2 square pyramids. is represented by the CIF file [CIF]
data_Li3Fe2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.843
_cell_length_b   5.867
_cell_length_c   5.907
_cell_angle_alpha   119.289
_cell_angle_beta   119.569
_cell_angle_gamma   90.066
_symmetry_Int_Tables_number   1
_cell_volume   145.525
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.711  0.213  0.452  1.0
  O  O8  1  0.263  0.769  0.989  1.0
  O  O9  1  0.259  0.223  0.478  1.0
  O  O10  1  0.729  0.772  0.994  1.0
  O  O11  1  0.271  0.228  0.006  1.0
  O  O12  1  0.741  0.777  0.522  1.0
  O  O13  1  0.737  0.231  0.011  1.0
  O  O14  1  0.289  0.787  0.548  1.0
[/CIF]
.