The crystal structure described by Li4Fe5NiO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) 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 third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. Ni(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with six equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Fe(2), and one Ni(1) atom to form distorted OLi2Fe2Ni trigonal bipyramids that share corners with two equivalent O(2)Li2Fe3 trigonal bipyramids, corners with three equivalent O(1)Li2Fe2Ni trigonal bipyramids,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and edges with four equivalent O(1)Li2Fe2Ni trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(1)Li2Fe2Ni trigonal bipyramids, corners with three equivalent O(2)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Ni trigonal bipyramid, and edges with four equivalent O(2)Li2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(2) 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   5.118
_cell_length_b   5.118
_cell_length_c   10.327
_cell_angle_alpha   89.992
_cell_angle_beta   89.992
_cell_angle_gamma   118.729
_symmetry_Int_Tables_number   1
_cell_volume   237.202
_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  0.348  0.852  0.751  1.0
  Li  Li1  1  0.148  0.652  0.249  1.0
  Li  Li2  1  0.852  0.348  0.751  1.0
  Li  Li3  1  0.652  0.148  0.249  1.0
  Fe  Fe4  1  0.166  0.834  0.500  1.0
  Fe  Fe5  1  0.666  0.334  0.000  1.0
  Fe  Fe6  1  0.334  0.666  0.000  1.0
  Fe  Fe7  1  0.834  0.166  0.500  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.336  0.969  0.108  1.0
  O  O11  1  0.031  0.664  0.892  1.0
  O  O12  1  0.479  0.831  0.392  1.0
  O  O13  1  0.831  0.479  0.392  1.0
  O  O14  1  0.169  0.521  0.608  1.0
  O  O15  1  0.839  0.839  0.596  1.0
  O  O16  1  0.521  0.169  0.608  1.0
  O  O17  1  0.969  0.336  0.108  1.0
  O  O18  1  0.648  0.648  0.094  1.0
  O  O19  1  0.664  0.031  0.892  1.0
  O  O20  1  0.352  0.352  0.906  1.0
  O  O21  1  0.161  0.161  0.404  1.0
[/CIF]
.
The crystal structure described by Li4Fe5NiO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) 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 third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. Ni(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with six equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Fe(2), and one Ni(1) atom to form distorted OLi2Fe2Ni trigonal bipyramids that share corners with two equivalent O(2)Li2Fe3 trigonal bipyramids, corners with three equivalent O(1)Li2Fe2Ni trigonal bipyramids,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and edges with four equivalent O(1)Li2Fe2Ni trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(1)Li2Fe2Ni trigonal bipyramids, corners with three equivalent O(2)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Ni trigonal bipyramid, and edges with four equivalent O(2)Li2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(2) 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   5.118
_cell_length_b   5.118
_cell_length_c   10.327
_cell_angle_alpha   89.992
_cell_angle_beta   89.992
_cell_angle_gamma   118.729
_symmetry_Int_Tables_number   1
_cell_volume   237.202
_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  0.348  0.852  0.751  1.0
  Li  Li1  1  0.148  0.652  0.249  1.0
  Li  Li2  1  0.852  0.348  0.751  1.0
  Li  Li3  1  0.652  0.148  0.249  1.0
  Fe  Fe4  1  0.166  0.834  0.500  1.0
  Fe  Fe5  1  0.666  0.334  0.000  1.0
  Fe  Fe6  1  0.334  0.666  0.000  1.0
  Fe  Fe7  1  0.834  0.166  0.500  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.336  0.969  0.108  1.0
  O  O11  1  0.031  0.664  0.892  1.0
  O  O12  1  0.479  0.831  0.392  1.0
  O  O13  1  0.831  0.479  0.392  1.0
  O  O14  1  0.169  0.521  0.608  1.0
  O  O15  1  0.839  0.839  0.596  1.0
  O  O16  1  0.521  0.169  0.608  1.0
  O  O17  1  0.969  0.336  0.108  1.0
  O  O18  1  0.648  0.648  0.094  1.0
  O  O19  1  0.664  0.031  0.892  1.0
  O  O20  1  0.352  0.352  0.906  1.0
  O  O21  1  0.161  0.161  0.404  1.0
[/CIF]
.