The material described by Li5FeNi3O8 crystallizes in the monoclinic Cc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-62°. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-52°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-48°. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(5)Li3FeNi2 octahedra, edges with two equivalent O(6)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(6)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(5)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Fe(1), one Ni(1), and one Ni(3) atom. In the eighth O site, O(8) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom. is represented by the CIF card [CIF]
data_Li5FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.918
_cell_length_c   9.743
_cell_angle_alpha   89.406
_cell_angle_beta   89.406
_cell_angle_gamma   119.176
_symmetry_Int_Tables_number   1
_cell_volume   297.877
_cell_formula_units_Z   2
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  0.186  0.802  0.557  1.0
  Li  Li1  1  0.316  0.640  0.775  1.0
  Li  Li2  1  0.586  0.784  0.550  1.0
  Li  Li3  1  0.978  0.984  0.485  1.0
  Li  Li4  1  0.984  0.978  0.985  1.0
  Li  Li5  1  0.186  0.377  0.551  1.0
  Li  Li6  1  0.640  0.316  0.275  1.0
  Li  Li7  1  0.377  0.186  0.051  1.0
  Li  Li8  1  0.784  0.586  0.050  1.0
  Li  Li9  1  0.802  0.186  0.057  1.0
  Fe  Fe10  1  0.322  0.654  0.033  1.0
  Fe  Fe11  1  0.654  0.322  0.533  1.0
  Ni  Ni12  1  0.152  0.821  0.287  1.0
  Ni  Ni13  1  0.645  0.818  0.286  1.0
  Ni  Ni14  1  0.152  0.326  0.287  1.0
  Ni  Ni15  1  0.818  0.645  0.786  1.0
  Ni  Ni16  1  0.326  0.152  0.787  1.0
  Ni  Ni17  1  0.821  0.152  0.787  1.0
  O  O18  1  0.162  0.816  0.913  1.0
  O  O19  1  0.482  0.970  0.160  1.0
  O  O20  1  0.654  0.805  0.910  1.0
  O  O21  1  0.320  0.657  0.399  1.0
  O  O22  1  0.008  0.500  0.160  1.0
  O  O23  1  0.474  0.494  0.160  1.0
  O  O24  1  0.805  0.654  0.410  1.0
  O  O25  1  0.157  0.314  0.914  1.0
  O  O26  1  0.494  0.474  0.660  1.0
  O  O27  1  0.314  0.157  0.414  1.0
  O  O28  1  0.657  0.320  0.899  1.0
  O  O29  1  0.989  0.977  0.681  1.0
  O  O30  1  0.977  0.989  0.181  1.0
  O  O31  1  0.970  0.482  0.660  1.0
  O  O32  1  0.500  0.008  0.660  1.0
  O  O33  1  0.816  0.162  0.413  1.0
[/CIF]
.
The material described by Li5FeNi3O8 crystallizes in the monoclinic Cc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-62°. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-52°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-48°. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(5)Li3FeNi2 octahedra, edges with two equivalent O(6)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(6)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(5)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Fe(1), one Ni(1), and one Ni(3) atom. In the eighth O site, O(8) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom. is represented by the CIF card [CIF]
data_Li5FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.918
_cell_length_c   9.743
_cell_angle_alpha   89.406
_cell_angle_beta   89.406
_cell_angle_gamma   119.176
_symmetry_Int_Tables_number   1
_cell_volume   297.877
_cell_formula_units_Z   2
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  0.186  0.802  0.557  1.0
  Li  Li1  1  0.316  0.640  0.775  1.0
  Li  Li2  1  0.586  0.784  0.550  1.0
  Li  Li3  1  0.978  0.984  0.485  1.0
  Li  Li4  1  0.984  0.978  0.985  1.0
  Li  Li5  1  0.186  0.377  0.551  1.0
  Li  Li6  1  0.640  0.316  0.275  1.0
  Li  Li7  1  0.377  0.186  0.051  1.0
  Li  Li8  1  0.784  0.586  0.050  1.0
  Li  Li9  1  0.802  0.186  0.057  1.0
  Fe  Fe10  1  0.322  0.654  0.033  1.0
  Fe  Fe11  1  0.654  0.322  0.533  1.0
  Ni  Ni12  1  0.152  0.821  0.287  1.0
  Ni  Ni13  1  0.645  0.818  0.286  1.0
  Ni  Ni14  1  0.152  0.326  0.287  1.0
  Ni  Ni15  1  0.818  0.645  0.786  1.0
  Ni  Ni16  1  0.326  0.152  0.787  1.0
  Ni  Ni17  1  0.821  0.152  0.787  1.0
  O  O18  1  0.162  0.816  0.913  1.0
  O  O19  1  0.482  0.970  0.160  1.0
  O  O20  1  0.654  0.805  0.910  1.0
  O  O21  1  0.320  0.657  0.399  1.0
  O  O22  1  0.008  0.500  0.160  1.0
  O  O23  1  0.474  0.494  0.160  1.0
  O  O24  1  0.805  0.654  0.410  1.0
  O  O25  1  0.157  0.314  0.914  1.0
  O  O26  1  0.494  0.474  0.660  1.0
  O  O27  1  0.314  0.157  0.414  1.0
  O  O28  1  0.657  0.320  0.899  1.0
  O  O29  1  0.989  0.977  0.681  1.0
  O  O30  1  0.977  0.989  0.181  1.0
  O  O31  1  0.970  0.482  0.660  1.0
  O  O32  1  0.500  0.008  0.660  1.0
  O  O33  1  0.816  0.162  0.413  1.0
[/CIF]
.