The material structure described by Li2Fe2NiO6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)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 11-15°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. 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(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)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, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Ni site, Ni(2) is bonded to two equivalent O(5) and four equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Li(1), one Fe(1), one Fe(2), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(5)Li2Fe2Ni square pyramid,  a cornercorner with one O(1)Li2FeNi2 square pyramid,  a cornercorner with one O(6)Li2FeNi2 square pyramid, corners with two equivalent O(3)Li2Fe2Ni square pyramids, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids,  an edgeedge with one O(3)Li2Fe2Ni square pyramid,  an edgeedge with one O(5)Li2Fe2Ni square pyramid,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)Li2FeNi2 square pyramid, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(6)Li2FeNi2 square pyramids. In the second O site, O(4) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li2FeNi2 square pyramid, corners with four equivalent O(3)Li2Fe2Ni square pyramids, corners with four equivalent O(6)Li2FeNi2 square pyramids, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(5)Li2Fe2Ni square pyramids, and edges with four equivalent O(2)Li2Fe3 square pyramids. In the third O site, O(5) is bonded to two equivalent Li(1), two equivalent Fe(2), and one Ni(2) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(5)Li2Fe2Ni square pyramid, corners with two equivalent O(3)Li2Fe2Ni square pyramids, corners with six equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with four equivalent O(6)Li2FeNi2 square pyramids. In the fourth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), and one Ni(2) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(3)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)Li2Fe3 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)Li2FeNi2 square pyramids, corners with three equivalent O(6)Li2FeNi2 square pyramids,  an edgeedge with one O(1)Li2FeNi2 square pyramid,  an edgeedge with one O(6)Li2FeNi2 square pyramid, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(5)Li2Fe2Ni square pyramids, and edges with two equivalent O(2)Li2Fe3 square pyramids. In the fifth O site, O(1) is bonded to two equivalent Li(2), one Fe(1), and two equivalent Ni(1) atoms to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(4)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe2Ni square pyramids, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with four equivalent O(6)Li2FeNi2 square pyramids, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(1)Li2FeNi2 square pyramids, and edges with two equivalent O(6)Li2FeNi2 square pyramids. In the sixth O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li2FeNi2 square pyramid,  a cornercorner with one O(6)Li2FeNi2 square pyramid, corners with two equivalent O(3)Li2Fe2Ni square pyramids, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with three equivalent O(5)Li2Fe2Ni square pyramids,  an edgeedge with one O(2)Li2Fe3 square pyramid,  an edgeedge with one O(1)Li2FeNi2 square pyramid, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(6)Li2FeNi2 square pyramids. is represented by the CIF card [CIF]
data_Li2Fe2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.697
_cell_length_b   7.697
_cell_length_c   5.920
_cell_angle_alpha   101.910
_cell_angle_beta   101.910
_cell_angle_gamma   68.550
_symmetry_Int_Tables_number   1
_cell_volume   316.124
_cell_formula_units_Z   3
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  0.669  0.324  0.501  1.0
  Li  Li1  1  0.324  0.669  0.501  1.0
  Li  Li2  1  0.666  0.001  0.167  1.0
  Li  Li3  1  0.001  0.666  0.167  1.0
  Li  Li4  1  0.343  0.997  0.832  1.0
  Li  Li5  1  0.997  0.343  0.832  1.0
  Fe  Fe6  1  0.001  0.001  0.999  1.0
  Fe  Fe7  1  0.665  0.665  0.335  1.0
  Fe  Fe8  1  0.663  0.333  0.998  1.0
  Fe  Fe9  1  0.333  0.663  0.998  1.0
  Fe  Fe10  1  0.333  0.003  0.336  1.0
  Fe  Fe11  1  0.003  0.333  0.336  1.0
  Ni  Ni12  1  0.671  0.995  0.667  1.0
  Ni  Ni13  1  0.333  0.333  0.667  1.0
  Ni  Ni14  1  0.995  0.671  0.667  1.0
  O  O15  1  0.812  0.812  0.411  1.0
  O  O16  1  0.827  0.488  0.111  1.0
  O  O17  1  0.488  0.827  0.111  1.0
  O  O18  1  0.855  0.855  0.922  1.0
  O  O19  1  0.833  0.490  0.545  1.0
  O  O20  1  0.490  0.833  0.545  1.0
  O  O21  1  0.840  0.178  0.223  1.0
  O  O22  1  0.510  0.510  0.231  1.0
  O  O23  1  0.178  0.840  0.223  1.0
  O  O24  1  0.833  0.176  0.788  1.0
  O  O25  1  0.498  0.498  0.780  1.0
  O  O26  1  0.176  0.833  0.788  1.0
  O  O27  1  0.490  0.145  0.419  1.0
  O  O28  1  0.145  0.490  0.419  1.0
  O  O29  1  0.156  0.156  0.103  1.0
  O  O30  1  0.522  0.177  0.914  1.0
  O  O31  1  0.177  0.522  0.914  1.0
  O  O32  1  0.169  0.169  0.553  1.0
[/CIF]
.
The material structure described by Li2Fe2NiO6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)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 11-15°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. 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(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)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, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Ni site, Ni(2) is bonded to two equivalent O(5) and four equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Li(1), one Fe(1), one Fe(2), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(5)Li2Fe2Ni square pyramid,  a cornercorner with one O(1)Li2FeNi2 square pyramid,  a cornercorner with one O(6)Li2FeNi2 square pyramid, corners with two equivalent O(3)Li2Fe2Ni square pyramids, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids,  an edgeedge with one O(3)Li2Fe2Ni square pyramid,  an edgeedge with one O(5)Li2Fe2Ni square pyramid,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)Li2FeNi2 square pyramid, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(6)Li2FeNi2 square pyramids. In the second O site, O(4) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li2FeNi2 square pyramid, corners with four equivalent O(3)Li2Fe2Ni square pyramids, corners with four equivalent O(6)Li2FeNi2 square pyramids, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(5)Li2Fe2Ni square pyramids, and edges with four equivalent O(2)Li2Fe3 square pyramids. In the third O site, O(5) is bonded to two equivalent Li(1), two equivalent Fe(2), and one Ni(2) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(5)Li2Fe2Ni square pyramid, corners with two equivalent O(3)Li2Fe2Ni square pyramids, corners with six equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with four equivalent O(6)Li2FeNi2 square pyramids. In the fourth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), and one Ni(2) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(3)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)Li2Fe3 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)Li2FeNi2 square pyramids, corners with three equivalent O(6)Li2FeNi2 square pyramids,  an edgeedge with one O(1)Li2FeNi2 square pyramid,  an edgeedge with one O(6)Li2FeNi2 square pyramid, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(5)Li2Fe2Ni square pyramids, and edges with two equivalent O(2)Li2Fe3 square pyramids. In the fifth O site, O(1) is bonded to two equivalent Li(2), one Fe(1), and two equivalent Ni(1) atoms to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(4)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe2Ni square pyramids, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with four equivalent O(6)Li2FeNi2 square pyramids, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(1)Li2FeNi2 square pyramids, and edges with two equivalent O(6)Li2FeNi2 square pyramids. In the sixth O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li2FeNi2 square pyramid,  a cornercorner with one O(6)Li2FeNi2 square pyramid, corners with two equivalent O(3)Li2Fe2Ni square pyramids, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with three equivalent O(5)Li2Fe2Ni square pyramids,  an edgeedge with one O(2)Li2Fe3 square pyramid,  an edgeedge with one O(1)Li2FeNi2 square pyramid, edges with two equivalent O(3)Li2Fe2Ni square pyramids, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(6)Li2FeNi2 square pyramids. is represented by the CIF card [CIF]
data_Li2Fe2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.697
_cell_length_b   7.697
_cell_length_c   5.920
_cell_angle_alpha   101.910
_cell_angle_beta   101.910
_cell_angle_gamma   68.550
_symmetry_Int_Tables_number   1
_cell_volume   316.124
_cell_formula_units_Z   3
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  0.669  0.324  0.501  1.0
  Li  Li1  1  0.324  0.669  0.501  1.0
  Li  Li2  1  0.666  0.001  0.167  1.0
  Li  Li3  1  0.001  0.666  0.167  1.0
  Li  Li4  1  0.343  0.997  0.832  1.0
  Li  Li5  1  0.997  0.343  0.832  1.0
  Fe  Fe6  1  0.001  0.001  0.999  1.0
  Fe  Fe7  1  0.665  0.665  0.335  1.0
  Fe  Fe8  1  0.663  0.333  0.998  1.0
  Fe  Fe9  1  0.333  0.663  0.998  1.0
  Fe  Fe10  1  0.333  0.003  0.336  1.0
  Fe  Fe11  1  0.003  0.333  0.336  1.0
  Ni  Ni12  1  0.671  0.995  0.667  1.0
  Ni  Ni13  1  0.333  0.333  0.667  1.0
  Ni  Ni14  1  0.995  0.671  0.667  1.0
  O  O15  1  0.812  0.812  0.411  1.0
  O  O16  1  0.827  0.488  0.111  1.0
  O  O17  1  0.488  0.827  0.111  1.0
  O  O18  1  0.855  0.855  0.922  1.0
  O  O19  1  0.833  0.490  0.545  1.0
  O  O20  1  0.490  0.833  0.545  1.0
  O  O21  1  0.840  0.178  0.223  1.0
  O  O22  1  0.510  0.510  0.231  1.0
  O  O23  1  0.178  0.840  0.223  1.0
  O  O24  1  0.833  0.176  0.788  1.0
  O  O25  1  0.498  0.498  0.780  1.0
  O  O26  1  0.176  0.833  0.788  1.0
  O  O27  1  0.490  0.145  0.419  1.0
  O  O28  1  0.145  0.490  0.419  1.0
  O  O29  1  0.156  0.156  0.103  1.0
  O  O30  1  0.522  0.177  0.914  1.0
  O  O31  1  0.177  0.522  0.914  1.0
  O  O32  1  0.169  0.169  0.553  1.0
[/CIF]
.