The compound described by Li6Fe5NiO12 is Caswellsilverite-derived structured and 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(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third Fe site, Fe(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. Ni(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with twelve equivalent Li(2)O6 octahedra, edges with six equivalent Fe(3)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. 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 Fe(2) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra, corners with two equivalent O(3)Li3Fe3 octahedra, corners with two equivalent O(2)Li3Fe2Ni pentagonal pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra, edges with eight equivalent O(3)Li3Fe3 octahedra, and edges with two equivalent O(2)Li3Fe2Ni pentagonal pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(3), and one Ni(1) atom to form distorted OLi3Fe2Ni pentagonal pyramids that share  a cornercorner with one O(1)Li3Fe3 octahedra, corners with two equivalent O(3)Li3Fe3 octahedra, corners with two equivalent O(2)Li3Fe2Ni pentagonal pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, and edges with five equivalent O(2)Li3Fe2Ni pentagonal pyramids. The corner-sharing octahedral tilt angles range from 5-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra, corners with two equivalent O(3)Li3Fe3 octahedra, corners with two equivalent O(2)Li3Fe2Ni pentagonal pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, edges with five equivalent O(3)Li3Fe3 octahedra, and edges with two equivalent O(2)Li3Fe2Ni pentagonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Fe(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li6Fe5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.104
_cell_length_b   5.104
_cell_length_c   10.152
_cell_angle_alpha   85.782
_cell_angle_beta   85.782
_cell_angle_gamma   119.952
_symmetry_Int_Tables_number   1
_cell_volume   226.704
_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  0.893  0.893  0.251  1.0
  Li  Li1  1  0.437  0.769  0.743  1.0
  Li  Li2  1  0.769  0.437  0.743  1.0
  Li  Li3  1  0.231  0.563  0.257  1.0
  Li  Li4  1  0.563  0.231  0.257  1.0
  Li  Li5  1  0.107  0.107  0.749  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.166  0.834  0.500  1.0
  Fe  Fe8  1  0.834  0.166  0.500  1.0
  Fe  Fe9  1  0.332  0.668  0.000  1.0
  Fe  Fe10  1  0.668  0.332  0.000  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.800  0.800  0.613  1.0
  O  O13  1  0.305  0.965  0.114  1.0
  O  O14  1  0.965  0.305  0.114  1.0
  O  O15  1  0.532  0.866  0.387  1.0
  O  O16  1  0.866  0.532  0.387  1.0
  O  O17  1  0.620  0.620  0.114  1.0
  O  O18  1  0.380  0.380  0.886  1.0
  O  O19  1  0.134  0.468  0.613  1.0
  O  O20  1  0.468  0.134  0.613  1.0
  O  O21  1  0.035  0.695  0.886  1.0
  O  O22  1  0.695  0.035  0.886  1.0
  O  O23  1  0.200  0.200  0.387  1.0
[/CIF]
.
The compound described by Li6Fe5NiO12 is Caswellsilverite-derived structured and 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(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third Fe site, Fe(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. Ni(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with twelve equivalent Li(2)O6 octahedra, edges with six equivalent Fe(3)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. 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 Fe(2) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra, corners with two equivalent O(3)Li3Fe3 octahedra, corners with two equivalent O(2)Li3Fe2Ni pentagonal pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra, edges with eight equivalent O(3)Li3Fe3 octahedra, and edges with two equivalent O(2)Li3Fe2Ni pentagonal pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(3), and one Ni(1) atom to form distorted OLi3Fe2Ni pentagonal pyramids that share  a cornercorner with one O(1)Li3Fe3 octahedra, corners with two equivalent O(3)Li3Fe3 octahedra, corners with two equivalent O(2)Li3Fe2Ni pentagonal pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, and edges with five equivalent O(2)Li3Fe2Ni pentagonal pyramids. The corner-sharing octahedral tilt angles range from 5-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra, corners with two equivalent O(3)Li3Fe3 octahedra, corners with two equivalent O(2)Li3Fe2Ni pentagonal pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, edges with five equivalent O(3)Li3Fe3 octahedra, and edges with two equivalent O(2)Li3Fe2Ni pentagonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Fe(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li6Fe5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.104
_cell_length_b   5.104
_cell_length_c   10.152
_cell_angle_alpha   85.782
_cell_angle_beta   85.782
_cell_angle_gamma   119.952
_symmetry_Int_Tables_number   1
_cell_volume   226.704
_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  0.893  0.893  0.251  1.0
  Li  Li1  1  0.437  0.769  0.743  1.0
  Li  Li2  1  0.769  0.437  0.743  1.0
  Li  Li3  1  0.231  0.563  0.257  1.0
  Li  Li4  1  0.563  0.231  0.257  1.0
  Li  Li5  1  0.107  0.107  0.749  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.166  0.834  0.500  1.0
  Fe  Fe8  1  0.834  0.166  0.500  1.0
  Fe  Fe9  1  0.332  0.668  0.000  1.0
  Fe  Fe10  1  0.668  0.332  0.000  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.800  0.800  0.613  1.0
  O  O13  1  0.305  0.965  0.114  1.0
  O  O14  1  0.965  0.305  0.114  1.0
  O  O15  1  0.532  0.866  0.387  1.0
  O  O16  1  0.866  0.532  0.387  1.0
  O  O17  1  0.620  0.620  0.114  1.0
  O  O18  1  0.380  0.380  0.886  1.0
  O  O19  1  0.134  0.468  0.613  1.0
  O  O20  1  0.468  0.134  0.613  1.0
  O  O21  1  0.035  0.695  0.886  1.0
  O  O22  1  0.695  0.035  0.886  1.0
  O  O23  1  0.200  0.200  0.387  1.0
[/CIF]
.