The material described by Li8FeNi9O20 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(2), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the fifth Li site, Li(5) is bonded to one O(10), one O(4), one O(5), one O(7), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. Fe(1) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Ni site, Ni(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Ni site, Ni(3) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(5), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the fifth Ni site, Ni(5) is bonded to two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Ni(4), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(4)Li3FeNi2 octahedra,  a cornercorner with one O(1)Li3Ni3 octahedra, corners with two equivalent O(9)Li3Ni3 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  an edgeedge with one O(4)Li3FeNi2 octahedra,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra, edges with two equivalent O(5)Li3Ni3 octahedra, edges with two equivalent O(10)Li2FeNi2 square pyramids, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with two equivalent O(8)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Ni(3), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Ni3 octahedra,  a cornercorner with one O(5)Li3Ni3 octahedra,  a cornercorner with one O(10)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2Ni3 square pyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(9)Li3Ni3 octahedra, edges with two equivalent O(4)Li3FeNi2 octahedra, edges with two equivalent O(5)Li3Ni3 octahedra,  an edgeedge with one O(8)Li2Ni3 square pyramid, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with two equivalent O(7)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share  a cornercorner with one O(4)Li3FeNi2 octahedra,  a cornercorner with one O(1)Li3Ni3 octahedra,  a cornercorner with one O(9)Li3Ni3 octahedra,  a cornercorner with one O(10)Li2FeNi2 square pyramid,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  a cornercorner with one O(8)Li2Ni3 square pyramid,  an edgeedge with one O(4)Li3FeNi2 octahedra,  an edgeedge with one O(5)Li3Ni3 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra,  an edgeedge with one O(7)Li2Ni3 square pyramid, and  an edgeedge with one O(8)Li2Ni3 square pyramid. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi3FeNi2 octahedra that share  a cornercorner with one O(1)Li3Ni3 octahedra,  a cornercorner with one O(9)Li3Ni3 octahedra, corners with two equivalent O(4)Li3FeNi2 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(9)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with two equivalent O(5)Li3Ni3 octahedra,  an edgeedge with one O(3)Li2Ni3 square pyramid,  an edgeedge with one O(7)Li2Ni3 square pyramid, and edges with two equivalent O(10)Li2FeNi2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), one Ni(1), one Ni(2), and one Ni(4) atom to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Ni3 octahedra,  a cornercorner with one O(5)Li3Ni3 octahedra,  a cornercorner with one O(8)Li2Ni3 square pyramid, corners with two equivalent O(10)Li2FeNi2 square pyramids, edges with two equivalent O(4)Li3FeNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with two equivalent O(9)Li3Ni3 octahedra,  an edgeedge with one O(10)Li2FeNi2 square pyramid,  an edgeedge with one O(3)Li2Ni3 square pyramid,  an edgeedge with one O(7)Li2Ni3 square pyramid, and  an edgeedge with one O(8)Li2Ni3 square pyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Ni(3), and one Ni(4) atom. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), one Ni(2), one Ni(3), and one Ni(5) atom to form OLi2Ni3 square pyramids that share  a cornercorner with one O(4)Li3FeNi2 octahedra,  a cornercorner with one O(1)Li3Ni3 octahedra,  a cornercorner with one O(9)Li3Ni3 octahedra,  a cornercorner with one O(10)Li2FeNi2 square pyramid,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  a cornercorner with one O(8)Li2Ni3 square pyramid,  an edgeedge with one O(4)Li3FeNi2 octahedra,  an edgeedge with one O(5)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with two equivalent O(9)Li3Ni3 octahedra,  an edgeedge with one O(3)Li2Ni3 square pyramid, and  an edgeedge with one O(8)Li2Ni3 square pyramid. The corner-sharing octahedral tilt angles range from 5-12°. In the eighth O site, O(8) is bonded to one Li(1), one Li(4), one Ni(2), one Ni(4), and one Ni(5) atom to form OLi2Ni3 square pyramids that share  a cornercorner with one O(2)Li3Ni3 octahedra,  a cornercorner with one O(5)Li3Ni3 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid, corners with two equivalent O(10)Li2FeNi2 square pyramids, corners with two equivalent O(8)Li2Ni3 square pyramids,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(5)Li3Ni3 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(9)Li3Ni3 octahedra,  an edgeedge with one O(3)Li2Ni3 square pyramid, and  an edgeedge with one O(7)Li2Ni3 square pyramid. The corner-sharing octahedral tilt angles range from 2-7°. In the ninth O site, O(9) is bonded to one Li(4), two equivalent Li(5), one Ni(3), one Ni(4), and one Ni(5) atom to form OLi3Ni3 octahedra that share  a cornercorner with one O(4)Li3FeNi2 octahedra,  a cornercorner with one O(9)Li3Ni3 octahedra, corners with two equivalent O(1)Li3Ni3 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  an edgeedge with one O(4)Li3FeNi2 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(9)Li3Ni3 octahedra, edges with two equivalent O(5)Li3Ni3 octahedra, edges with two equivalent O(10)Li2FeNi2 square pyramids, edges with two equivalent O(7)Li2Ni3 square pyramids, and edges with two equivalent O(8)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the tenth O site, O(10) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(1), and one Ni(4) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(2)Li3Ni3 octahedra, corners with two equivalent O(5)Li3Ni3 octahedra,  a cornercorner with one O(10)Li2FeNi2 square pyramid,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid, corners with two equivalent O(8)Li2Ni3 square pyramids,  an edgeedge with one O(5)Li3Ni3 octahedra, edges with two equivalent O(4)Li3FeNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, and edges with two equivalent O(9)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. is represented by the CIF file [CIF]
data_Li8FeNi9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.412
_cell_length_b   7.590
_cell_length_c   7.597
_cell_angle_alpha   67.051
_cell_angle_beta   88.931
_cell_angle_gamma   89.245
_symmetry_Int_Tables_number   1
_cell_volume   340.431
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.687  0.286  0.311  1.0
  Li  Li3  1  0.208  0.291  0.793  1.0
  Li  Li4  1  0.894  0.097  0.103  1.0
  Li  Li5  1  0.106  0.903  0.897  1.0
  Li  Li6  1  0.792  0.709  0.207  1.0
  Li  Li7  1  0.313  0.714  0.689  1.0
  Fe  Fe8  1  0.000  0.000  0.500  1.0
  Ni  Ni9  1  0.100  0.402  0.400  1.0
  Ni  Ni10  1  0.900  0.598  0.600  1.0
  Ni  Ni11  1  0.602  0.399  0.902  1.0
  Ni  Ni12  1  0.304  0.200  0.201  1.0
  Ni  Ni13  1  0.798  0.200  0.704  1.0
  Ni  Ni14  1  0.500  0.000  0.000  1.0
  Ni  Ni15  1  0.202  0.800  0.296  1.0
  Ni  Ni16  1  0.696  0.800  0.799  1.0
  Ni  Ni17  1  0.398  0.601  0.098  1.0
  O  O18  1  0.182  0.546  0.541  1.0
  O  O19  1  0.818  0.454  0.459  1.0
  O  O20  1  0.677  0.544  0.048  1.0
  O  O21  1  0.385  0.376  0.324  1.0
  O  O22  1  0.323  0.456  0.952  1.0
  O  O23  1  0.010  0.255  0.263  1.0
  O  O24  1  0.881  0.347  0.851  1.0
  O  O25  1  0.727  0.053  0.559  1.0
  O  O26  1  0.592  0.171  0.121  1.0
  O  O27  1  0.522  0.257  0.762  1.0
  O  O28  1  0.273  0.947  0.441  1.0
  O  O29  1  0.222  0.051  0.050  1.0
  O  O30  1  0.925  0.853  0.350  1.0
  O  O31  1  0.075  0.147  0.650  1.0
  O  O32  1  0.778  0.949  0.950  1.0
  O  O33  1  0.478  0.743  0.238  1.0
  O  O34  1  0.408  0.829  0.879  1.0
  O  O35  1  0.119  0.653  0.149  1.0
  O  O36  1  0.990  0.745  0.737  1.0
  O  O37  1  0.615  0.624  0.676  1.0
[/CIF]
.
The material described by Li8FeNi9O20 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(2), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the fifth Li site, Li(5) is bonded to one O(10), one O(4), one O(5), one O(7), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. Fe(1) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Ni site, Ni(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Ni site, Ni(3) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(5), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the fifth Ni site, Ni(5) is bonded to two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Ni(4), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(4)Li3FeNi2 octahedra,  a cornercorner with one O(1)Li3Ni3 octahedra, corners with two equivalent O(9)Li3Ni3 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  an edgeedge with one O(4)Li3FeNi2 octahedra,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra, edges with two equivalent O(5)Li3Ni3 octahedra, edges with two equivalent O(10)Li2FeNi2 square pyramids, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with two equivalent O(8)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Ni(3), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Ni3 octahedra,  a cornercorner with one O(5)Li3Ni3 octahedra,  a cornercorner with one O(10)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2Ni3 square pyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(9)Li3Ni3 octahedra, edges with two equivalent O(4)Li3FeNi2 octahedra, edges with two equivalent O(5)Li3Ni3 octahedra,  an edgeedge with one O(8)Li2Ni3 square pyramid, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with two equivalent O(7)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share  a cornercorner with one O(4)Li3FeNi2 octahedra,  a cornercorner with one O(1)Li3Ni3 octahedra,  a cornercorner with one O(9)Li3Ni3 octahedra,  a cornercorner with one O(10)Li2FeNi2 square pyramid,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  a cornercorner with one O(8)Li2Ni3 square pyramid,  an edgeedge with one O(4)Li3FeNi2 octahedra,  an edgeedge with one O(5)Li3Ni3 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra,  an edgeedge with one O(7)Li2Ni3 square pyramid, and  an edgeedge with one O(8)Li2Ni3 square pyramid. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi3FeNi2 octahedra that share  a cornercorner with one O(1)Li3Ni3 octahedra,  a cornercorner with one O(9)Li3Ni3 octahedra, corners with two equivalent O(4)Li3FeNi2 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(9)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with two equivalent O(5)Li3Ni3 octahedra,  an edgeedge with one O(3)Li2Ni3 square pyramid,  an edgeedge with one O(7)Li2Ni3 square pyramid, and edges with two equivalent O(10)Li2FeNi2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), one Ni(1), one Ni(2), and one Ni(4) atom to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Ni3 octahedra,  a cornercorner with one O(5)Li3Ni3 octahedra,  a cornercorner with one O(8)Li2Ni3 square pyramid, corners with two equivalent O(10)Li2FeNi2 square pyramids, edges with two equivalent O(4)Li3FeNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with two equivalent O(9)Li3Ni3 octahedra,  an edgeedge with one O(10)Li2FeNi2 square pyramid,  an edgeedge with one O(3)Li2Ni3 square pyramid,  an edgeedge with one O(7)Li2Ni3 square pyramid, and  an edgeedge with one O(8)Li2Ni3 square pyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Ni(3), and one Ni(4) atom. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), one Ni(2), one Ni(3), and one Ni(5) atom to form OLi2Ni3 square pyramids that share  a cornercorner with one O(4)Li3FeNi2 octahedra,  a cornercorner with one O(1)Li3Ni3 octahedra,  a cornercorner with one O(9)Li3Ni3 octahedra,  a cornercorner with one O(10)Li2FeNi2 square pyramid,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  a cornercorner with one O(8)Li2Ni3 square pyramid,  an edgeedge with one O(4)Li3FeNi2 octahedra,  an edgeedge with one O(5)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with two equivalent O(9)Li3Ni3 octahedra,  an edgeedge with one O(3)Li2Ni3 square pyramid, and  an edgeedge with one O(8)Li2Ni3 square pyramid. The corner-sharing octahedral tilt angles range from 5-12°. In the eighth O site, O(8) is bonded to one Li(1), one Li(4), one Ni(2), one Ni(4), and one Ni(5) atom to form OLi2Ni3 square pyramids that share  a cornercorner with one O(2)Li3Ni3 octahedra,  a cornercorner with one O(5)Li3Ni3 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid, corners with two equivalent O(10)Li2FeNi2 square pyramids, corners with two equivalent O(8)Li2Ni3 square pyramids,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(5)Li3Ni3 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(9)Li3Ni3 octahedra,  an edgeedge with one O(3)Li2Ni3 square pyramid, and  an edgeedge with one O(7)Li2Ni3 square pyramid. The corner-sharing octahedral tilt angles range from 2-7°. In the ninth O site, O(9) is bonded to one Li(4), two equivalent Li(5), one Ni(3), one Ni(4), and one Ni(5) atom to form OLi3Ni3 octahedra that share  a cornercorner with one O(4)Li3FeNi2 octahedra,  a cornercorner with one O(9)Li3Ni3 octahedra, corners with two equivalent O(1)Li3Ni3 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid,  an edgeedge with one O(4)Li3FeNi2 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(9)Li3Ni3 octahedra, edges with two equivalent O(5)Li3Ni3 octahedra, edges with two equivalent O(10)Li2FeNi2 square pyramids, edges with two equivalent O(7)Li2Ni3 square pyramids, and edges with two equivalent O(8)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the tenth O site, O(10) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(1), and one Ni(4) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(2)Li3Ni3 octahedra, corners with two equivalent O(5)Li3Ni3 octahedra,  a cornercorner with one O(10)Li2FeNi2 square pyramid,  a cornercorner with one O(3)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2Ni3 square pyramid, corners with two equivalent O(8)Li2Ni3 square pyramids,  an edgeedge with one O(5)Li3Ni3 octahedra, edges with two equivalent O(4)Li3FeNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, and edges with two equivalent O(9)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. is represented by the CIF file [CIF]
data_Li8FeNi9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.412
_cell_length_b   7.590
_cell_length_c   7.597
_cell_angle_alpha   67.051
_cell_angle_beta   88.931
_cell_angle_gamma   89.245
_symmetry_Int_Tables_number   1
_cell_volume   340.431
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.687  0.286  0.311  1.0
  Li  Li3  1  0.208  0.291  0.793  1.0
  Li  Li4  1  0.894  0.097  0.103  1.0
  Li  Li5  1  0.106  0.903  0.897  1.0
  Li  Li6  1  0.792  0.709  0.207  1.0
  Li  Li7  1  0.313  0.714  0.689  1.0
  Fe  Fe8  1  0.000  0.000  0.500  1.0
  Ni  Ni9  1  0.100  0.402  0.400  1.0
  Ni  Ni10  1  0.900  0.598  0.600  1.0
  Ni  Ni11  1  0.602  0.399  0.902  1.0
  Ni  Ni12  1  0.304  0.200  0.201  1.0
  Ni  Ni13  1  0.798  0.200  0.704  1.0
  Ni  Ni14  1  0.500  0.000  0.000  1.0
  Ni  Ni15  1  0.202  0.800  0.296  1.0
  Ni  Ni16  1  0.696  0.800  0.799  1.0
  Ni  Ni17  1  0.398  0.601  0.098  1.0
  O  O18  1  0.182  0.546  0.541  1.0
  O  O19  1  0.818  0.454  0.459  1.0
  O  O20  1  0.677  0.544  0.048  1.0
  O  O21  1  0.385  0.376  0.324  1.0
  O  O22  1  0.323  0.456  0.952  1.0
  O  O23  1  0.010  0.255  0.263  1.0
  O  O24  1  0.881  0.347  0.851  1.0
  O  O25  1  0.727  0.053  0.559  1.0
  O  O26  1  0.592  0.171  0.121  1.0
  O  O27  1  0.522  0.257  0.762  1.0
  O  O28  1  0.273  0.947  0.441  1.0
  O  O29  1  0.222  0.051  0.050  1.0
  O  O30  1  0.925  0.853  0.350  1.0
  O  O31  1  0.075  0.147  0.650  1.0
  O  O32  1  0.778  0.949  0.950  1.0
  O  O33  1  0.478  0.743  0.238  1.0
  O  O34  1  0.408  0.829  0.879  1.0
  O  O35  1  0.119  0.653  0.149  1.0
  O  O36  1  0.990  0.745  0.737  1.0
  O  O37  1  0.615  0.624  0.676  1.0
[/CIF]
.