The material structure described by Li6Fe5NiO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-55°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-54°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two 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 Li(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two 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 Li(3)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two 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 Li(3)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(3)O6 octahedra, edges with three equivalent Fe(5)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 41-49°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) 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(4)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, corners with six equivalent Li(3)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(4), one Fe(5), and one Ni(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(4), one Fe(5), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(4), one Fe(5), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Fe5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.036
_cell_length_c   10.002
_cell_angle_alpha   85.755
_cell_angle_beta   85.755
_cell_angle_gamma   120.163
_symmetry_Int_Tables_number   1
_cell_volume   216.867
_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  0.112  0.114  0.746  1.0
  Li  Li1  1  0.562  0.231  0.258  1.0
  Li  Li2  1  0.226  0.557  0.261  1.0
  Li  Li3  1  0.769  0.438  0.742  1.0
  Li  Li4  1  0.443  0.774  0.739  1.0
  Li  Li5  1  0.886  0.888  0.254  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.834  0.166  0.500  1.0
  Fe  Fe8  1  0.166  0.834  0.500  1.0
  Fe  Fe9  1  0.667  0.333  0.000  1.0
  Fe  Fe10  1  0.333  0.667  0.000  1.0
  Ni  Ni11  1  0.999  0.001  0.000  1.0
  O  O12  1  0.216  0.216  0.384  1.0
  O  O13  1  0.710  0.056  0.888  1.0
  O  O14  1  0.016  0.689  0.891  1.0
  O  O15  1  0.467  0.150  0.616  1.0
  O  O16  1  0.152  0.469  0.617  1.0
  O  O17  1  0.383  0.363  0.891  1.0
  O  O18  1  0.637  0.617  0.109  1.0
  O  O19  1  0.850  0.533  0.384  1.0
  O  O20  1  0.531  0.848  0.383  1.0
  O  O21  1  0.944  0.290  0.112  1.0
  O  O22  1  0.311  0.984  0.109  1.0
  O  O23  1  0.784  0.784  0.616  1.0
[/CIF]
.
The material structure described by Li6Fe5NiO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-55°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-54°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two 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 Li(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two 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 Li(3)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two 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 Li(3)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(3)O6 octahedra, edges with three equivalent Fe(5)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 41-49°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) 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(4)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, corners with six equivalent Li(3)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(4), one Fe(5), and one Ni(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(4), one Fe(5), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(4), one Fe(5), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Fe5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.036
_cell_length_c   10.002
_cell_angle_alpha   85.755
_cell_angle_beta   85.755
_cell_angle_gamma   120.163
_symmetry_Int_Tables_number   1
_cell_volume   216.867
_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  0.112  0.114  0.746  1.0
  Li  Li1  1  0.562  0.231  0.258  1.0
  Li  Li2  1  0.226  0.557  0.261  1.0
  Li  Li3  1  0.769  0.438  0.742  1.0
  Li  Li4  1  0.443  0.774  0.739  1.0
  Li  Li5  1  0.886  0.888  0.254  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.834  0.166  0.500  1.0
  Fe  Fe8  1  0.166  0.834  0.500  1.0
  Fe  Fe9  1  0.667  0.333  0.000  1.0
  Fe  Fe10  1  0.333  0.667  0.000  1.0
  Ni  Ni11  1  0.999  0.001  0.000  1.0
  O  O12  1  0.216  0.216  0.384  1.0
  O  O13  1  0.710  0.056  0.888  1.0
  O  O14  1  0.016  0.689  0.891  1.0
  O  O15  1  0.467  0.150  0.616  1.0
  O  O16  1  0.152  0.469  0.617  1.0
  O  O17  1  0.383  0.363  0.891  1.0
  O  O18  1  0.637  0.617  0.109  1.0
  O  O19  1  0.850  0.533  0.384  1.0
  O  O20  1  0.531  0.848  0.383  1.0
  O  O21  1  0.944  0.290  0.112  1.0
  O  O22  1  0.311  0.984  0.109  1.0
  O  O23  1  0.784  0.784  0.616  1.0
[/CIF]
.