The crystal structure described by Li4Fe5NiO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Fe(3)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing FeO6 octahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing FeO6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Fe(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi2Fe2Ni trigonal bipyramids that share  a cornercorner with one O(1)Li2Fe2Ni trigonal bipyramid, corners with two equivalent O(5)Li2Fe2Ni trigonal bipyramids, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Ni trigonal bipyramid,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and edges with three equivalent O(5)Li2Fe2Ni trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(2)Li2Fe3 trigonal bipyramid, corners with two equivalent O(5)Li2Fe2Ni trigonal bipyramids, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Ni trigonal bipyramid,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and edges with three equivalent O(3)Li2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(4), and one Fe(5) atom to form OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid, corners with two equivalent O(1)Li2Fe2Ni trigonal bipyramids, corners with two equivalent O(2)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe2Ni trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and edges with three equivalent O(2)Li2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Ni(1) atom to form distorted OLi2Fe2Ni trigonal bipyramids that share  a cornercorner with one O(5)Li2Fe2Ni trigonal bipyramid, corners with two equivalent O(1)Li2Fe2Ni trigonal bipyramids, corners with two equivalent O(2)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe2Ni trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and edges with three equivalent O(1)Li2Fe2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li4Fe5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   5.111
_cell_length_c   10.236
_cell_angle_alpha   89.623
_cell_angle_beta   89.623
_cell_angle_gamma   119.891
_symmetry_Int_Tables_number   1
_cell_volume   231.778
_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  0.658  0.147  0.752  1.0
  Li  Li1  1  0.853  0.342  0.248  1.0
  Li  Li2  1  0.140  0.665  0.750  1.0
  Li  Li3  1  0.335  0.860  0.250  1.0
  Fe  Fe4  1  0.837  0.163  0.500  1.0
  Fe  Fe5  1  0.338  0.662  0.000  1.0
  Fe  Fe6  1  0.667  0.333  0.000  1.0
  Fe  Fe7  1  0.165  0.835  0.500  1.0
  Fe  Fe8  1  0.501  0.499  0.500  1.0
  Ni  Ni9  1  0.998  0.002  0.000  1.0
  O  O10  1  0.657  0.027  0.108  1.0
  O  O11  1  0.973  0.343  0.892  1.0
  O  O12  1  0.496  0.154  0.394  1.0
  O  O13  1  0.167  0.522  0.394  1.0
  O  O14  1  0.846  0.504  0.606  1.0
  O  O15  1  0.168  0.151  0.599  1.0
  O  O16  1  0.478  0.833  0.606  1.0
  O  O17  1  0.007  0.644  0.102  1.0
  O  O18  1  0.349  0.349  0.096  1.0
  O  O19  1  0.356  0.993  0.898  1.0
  O  O20  1  0.651  0.651  0.904  1.0
  O  O21  1  0.849  0.832  0.401  1.0
[/CIF]
.
The crystal structure described by Li4Fe5NiO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Fe(3)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing FeO6 octahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing FeO6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Fe(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi2Fe2Ni trigonal bipyramids that share  a cornercorner with one O(1)Li2Fe2Ni trigonal bipyramid, corners with two equivalent O(5)Li2Fe2Ni trigonal bipyramids, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Ni trigonal bipyramid,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and edges with three equivalent O(5)Li2Fe2Ni trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(2)Li2Fe3 trigonal bipyramid, corners with two equivalent O(5)Li2Fe2Ni trigonal bipyramids, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Ni trigonal bipyramid,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and edges with three equivalent O(3)Li2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(4), and one Fe(5) atom to form OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid, corners with two equivalent O(1)Li2Fe2Ni trigonal bipyramids, corners with two equivalent O(2)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe2Ni trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and edges with three equivalent O(2)Li2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Ni(1) atom to form distorted OLi2Fe2Ni trigonal bipyramids that share  a cornercorner with one O(5)Li2Fe2Ni trigonal bipyramid, corners with two equivalent O(1)Li2Fe2Ni trigonal bipyramids, corners with two equivalent O(2)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe2Ni trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and edges with three equivalent O(1)Li2Fe2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li4Fe5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   5.111
_cell_length_c   10.236
_cell_angle_alpha   89.623
_cell_angle_beta   89.623
_cell_angle_gamma   119.891
_symmetry_Int_Tables_number   1
_cell_volume   231.778
_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  0.658  0.147  0.752  1.0
  Li  Li1  1  0.853  0.342  0.248  1.0
  Li  Li2  1  0.140  0.665  0.750  1.0
  Li  Li3  1  0.335  0.860  0.250  1.0
  Fe  Fe4  1  0.837  0.163  0.500  1.0
  Fe  Fe5  1  0.338  0.662  0.000  1.0
  Fe  Fe6  1  0.667  0.333  0.000  1.0
  Fe  Fe7  1  0.165  0.835  0.500  1.0
  Fe  Fe8  1  0.501  0.499  0.500  1.0
  Ni  Ni9  1  0.998  0.002  0.000  1.0
  O  O10  1  0.657  0.027  0.108  1.0
  O  O11  1  0.973  0.343  0.892  1.0
  O  O12  1  0.496  0.154  0.394  1.0
  O  O13  1  0.167  0.522  0.394  1.0
  O  O14  1  0.846  0.504  0.606  1.0
  O  O15  1  0.168  0.151  0.599  1.0
  O  O16  1  0.478  0.833  0.606  1.0
  O  O17  1  0.007  0.644  0.102  1.0
  O  O18  1  0.349  0.349  0.096  1.0
  O  O19  1  0.356  0.993  0.898  1.0
  O  O20  1  0.651  0.651  0.904  1.0
  O  O21  1  0.849  0.832  0.401  1.0
[/CIF]
.