The material structure described by Li2Ni4OF8 is Corundum-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), one F(4), one F(6), one F(7), and one F(8) atom to form LiF6 octahedra that share corners with three equivalent Ni(1)OF5 octahedra, corners with three equivalent Ni(2)OF5 octahedra, corners with three equivalent Ni(4)OF5 octahedra, edges with three equivalent Ni(3)F6 octahedra, and  a faceface with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(5), and one F(6) atom to form distorted LiOF5 octahedra that share corners with three equivalent Ni(3)F6 octahedra, corners with three equivalent Ni(2)OF5 octahedra, corners with three equivalent Ni(4)OF5 octahedra, edges with three equivalent Ni(1)OF5 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(5), and one F(6) atom to form NiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Ni(3)F6 octahedra, corners with three equivalent Ni(4)OF5 octahedra, edges with three equivalent Li(2)OF5 octahedra, and  a faceface with one Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second Ni site, Ni(2) is bonded to one O(1), one F(2), one F(4), one F(5), one F(7), and one F(8) atom to form NiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent Ni(3)F6 octahedra, edges with three equivalent Ni(4)OF5 octahedra, and  a faceface with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the third Ni site, Ni(3) is bonded to one F(1), one F(3), one F(4), one F(6), one F(7), and one F(8) atom to form NiF6 octahedra that share corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent Ni(1)OF5 octahedra, corners with three equivalent Ni(2)OF5 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one Ni(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the fourth Ni site, Ni(4) is bonded to one O(1), one F(2), one F(4), one F(5), one F(7), and one F(8) atom to form distorted NiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent Ni(1)OF5 octahedra, edges with three equivalent Ni(2)OF5 octahedra, and  a faceface with one Ni(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. O(1) is bonded to one Li(2), one Ni(1), one Ni(2), and one Ni(4) atom to form distorted OLiNi3 trigonal pyramids that share corners with two equivalent F(3)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)Li2Ni2 trigonal pyramids, corners with two equivalent F(4)LiNi3 trigonal pyramids, corners with two equivalent F(5)LiNi3 trigonal pyramids,  an edgeedge with one F(1)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(5)LiNi3 trigonal pyramid. There are eight inequivalent F sites. In the first F site, F(3) is bonded to one Li(1), one Li(2), one Ni(1), and one Ni(3) atom to form distorted FLi2Ni2 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(1)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)Li2Ni2 trigonal pyramids, corners with two equivalent F(5)LiNi3 trigonal pyramids,  an edgeedge with one F(1)Li2Ni2 trigonal pyramid,  an edgeedge with one F(6)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(4)LiNi3 trigonal pyramid. In the second F site, F(4) is bonded to one Li(1), one Ni(2), one Ni(3), and one Ni(4) atom to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(1)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)Li2Ni2 trigonal pyramids,  an edgeedge with one F(3)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(5)LiNi3 trigonal pyramid. In the third F site, F(5) is bonded to one Li(2), one Ni(1), one Ni(2), and one Ni(4) atom to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(1)Li2Ni2 trigonal pyramids, corners with two equivalent F(3)Li2Ni2 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid,  an edgeedge with one F(6)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(4)LiNi3 trigonal pyramid. In the fourth F site, F(6) is bonded to one Li(1), one Li(2), one Ni(1), and one Ni(3) atom to form distorted FLi2Ni2 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(1)Li2Ni2 trigonal pyramids, corners with two equivalent F(3)Li2Ni2 trigonal pyramids, corners with two equivalent F(4)LiNi3 trigonal pyramids,  an edgeedge with one F(1)Li2Ni2 trigonal pyramid,  an edgeedge with one F(3)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(5)LiNi3 trigonal pyramid. In the fifth F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Ni(4) atom. In the sixth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Ni(4) atom. In the seventh F site, F(1) is bonded to one Li(1), one Li(2), one Ni(1), and one Ni(3) atom to form distorted FLi2Ni2 trigonal pyramids that share corners with two equivalent F(3)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)Li2Ni2 trigonal pyramids, corners with two equivalent F(4)LiNi3 trigonal pyramids, corners with two equivalent F(5)LiNi3 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid,  an edgeedge with one F(3)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(6)Li2Ni2 trigonal pyramid. In the eighth F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ni4OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.157
_cell_length_b   5.157
_cell_length_c   14.057
_cell_angle_alpha   89.582
_cell_angle_beta   89.582
_cell_angle_gamma   59.473
_symmetry_Int_Tables_number   1
_cell_volume   322.017
_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  0.005  0.997  0.846  1.0
  Li  Li1  1  0.998  0.022  0.645  1.0
  Li  Li2  1  0.997  0.005  0.346  1.0
  Li  Li3  1  0.022  0.998  0.145  1.0
  Ni  Ni4  1  0.687  0.654  0.681  1.0
  Ni  Ni5  1  0.655  0.669  0.988  1.0
  Ni  Ni6  1  0.654  0.687  0.181  1.0
  Ni  Ni7  1  0.669  0.655  0.488  1.0
  Ni  Ni8  1  0.336  0.329  0.819  1.0
  Ni  Ni9  1  0.342  0.305  0.024  1.0
  Ni  Ni10  1  0.329  0.336  0.319  1.0
  Ni  Ni11  1  0.305  0.342  0.524  1.0
  O  O12  1  0.376  0.952  0.082  1.0
  O  O13  1  0.952  0.376  0.582  1.0
  F  F14  1  0.309  0.689  0.253  1.0
  F  F15  1  0.348  0.677  0.583  1.0
  F  F16  1  0.689  0.309  0.753  1.0
  F  F17  1  0.677  0.348  0.083  1.0
  F  F18  1  0.993  0.324  0.253  1.0
  F  F19  1  0.023  0.334  0.916  1.0
  F  F20  1  0.659  0.985  0.585  1.0
  F  F21  1  0.324  0.993  0.753  1.0
  F  F22  1  0.334  0.023  0.416  1.0
  F  F23  1  0.985  0.659  0.085  1.0
  F  F24  1  0.009  0.687  0.752  1.0
  F  F25  1  0.023  0.646  0.415  1.0
  F  F26  1  0.331  0.628  0.917  1.0
  F  F27  1  0.646  0.023  0.915  1.0
  F  F28  1  0.687  0.009  0.252  1.0
  F  F29  1  0.628  0.331  0.417  1.0
[/CIF]
.
The material structure described by Li2Ni4OF8 is Corundum-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), one F(4), one F(6), one F(7), and one F(8) atom to form LiF6 octahedra that share corners with three equivalent Ni(1)OF5 octahedra, corners with three equivalent Ni(2)OF5 octahedra, corners with three equivalent Ni(4)OF5 octahedra, edges with three equivalent Ni(3)F6 octahedra, and  a faceface with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(5), and one F(6) atom to form distorted LiOF5 octahedra that share corners with three equivalent Ni(3)F6 octahedra, corners with three equivalent Ni(2)OF5 octahedra, corners with three equivalent Ni(4)OF5 octahedra, edges with three equivalent Ni(1)OF5 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(5), and one F(6) atom to form NiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Ni(3)F6 octahedra, corners with three equivalent Ni(4)OF5 octahedra, edges with three equivalent Li(2)OF5 octahedra, and  a faceface with one Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second Ni site, Ni(2) is bonded to one O(1), one F(2), one F(4), one F(5), one F(7), and one F(8) atom to form NiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent Ni(3)F6 octahedra, edges with three equivalent Ni(4)OF5 octahedra, and  a faceface with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the third Ni site, Ni(3) is bonded to one F(1), one F(3), one F(4), one F(6), one F(7), and one F(8) atom to form NiF6 octahedra that share corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent Ni(1)OF5 octahedra, corners with three equivalent Ni(2)OF5 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one Ni(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the fourth Ni site, Ni(4) is bonded to one O(1), one F(2), one F(4), one F(5), one F(7), and one F(8) atom to form distorted NiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)OF5 octahedra, corners with three equivalent Ni(1)OF5 octahedra, edges with three equivalent Ni(2)OF5 octahedra, and  a faceface with one Ni(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. O(1) is bonded to one Li(2), one Ni(1), one Ni(2), and one Ni(4) atom to form distorted OLiNi3 trigonal pyramids that share corners with two equivalent F(3)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)Li2Ni2 trigonal pyramids, corners with two equivalent F(4)LiNi3 trigonal pyramids, corners with two equivalent F(5)LiNi3 trigonal pyramids,  an edgeedge with one F(1)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(5)LiNi3 trigonal pyramid. There are eight inequivalent F sites. In the first F site, F(3) is bonded to one Li(1), one Li(2), one Ni(1), and one Ni(3) atom to form distorted FLi2Ni2 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(1)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)Li2Ni2 trigonal pyramids, corners with two equivalent F(5)LiNi3 trigonal pyramids,  an edgeedge with one F(1)Li2Ni2 trigonal pyramid,  an edgeedge with one F(6)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(4)LiNi3 trigonal pyramid. In the second F site, F(4) is bonded to one Li(1), one Ni(2), one Ni(3), and one Ni(4) atom to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(1)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)Li2Ni2 trigonal pyramids,  an edgeedge with one F(3)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(5)LiNi3 trigonal pyramid. In the third F site, F(5) is bonded to one Li(2), one Ni(1), one Ni(2), and one Ni(4) atom to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(1)Li2Ni2 trigonal pyramids, corners with two equivalent F(3)Li2Ni2 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid,  an edgeedge with one F(6)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(4)LiNi3 trigonal pyramid. In the fourth F site, F(6) is bonded to one Li(1), one Li(2), one Ni(1), and one Ni(3) atom to form distorted FLi2Ni2 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(1)Li2Ni2 trigonal pyramids, corners with two equivalent F(3)Li2Ni2 trigonal pyramids, corners with two equivalent F(4)LiNi3 trigonal pyramids,  an edgeedge with one F(1)Li2Ni2 trigonal pyramid,  an edgeedge with one F(3)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(5)LiNi3 trigonal pyramid. In the fifth F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Ni(4) atom. In the sixth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Ni(4) atom. In the seventh F site, F(1) is bonded to one Li(1), one Li(2), one Ni(1), and one Ni(3) atom to form distorted FLi2Ni2 trigonal pyramids that share corners with two equivalent F(3)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)Li2Ni2 trigonal pyramids, corners with two equivalent F(4)LiNi3 trigonal pyramids, corners with two equivalent F(5)LiNi3 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid,  an edgeedge with one F(3)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(6)Li2Ni2 trigonal pyramid. In the eighth F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ni4OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.157
_cell_length_b   5.157
_cell_length_c   14.057
_cell_angle_alpha   89.582
_cell_angle_beta   89.582
_cell_angle_gamma   59.473
_symmetry_Int_Tables_number   1
_cell_volume   322.017
_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  0.005  0.997  0.846  1.0
  Li  Li1  1  0.998  0.022  0.645  1.0
  Li  Li2  1  0.997  0.005  0.346  1.0
  Li  Li3  1  0.022  0.998  0.145  1.0
  Ni  Ni4  1  0.687  0.654  0.681  1.0
  Ni  Ni5  1  0.655  0.669  0.988  1.0
  Ni  Ni6  1  0.654  0.687  0.181  1.0
  Ni  Ni7  1  0.669  0.655  0.488  1.0
  Ni  Ni8  1  0.336  0.329  0.819  1.0
  Ni  Ni9  1  0.342  0.305  0.024  1.0
  Ni  Ni10  1  0.329  0.336  0.319  1.0
  Ni  Ni11  1  0.305  0.342  0.524  1.0
  O  O12  1  0.376  0.952  0.082  1.0
  O  O13  1  0.952  0.376  0.582  1.0
  F  F14  1  0.309  0.689  0.253  1.0
  F  F15  1  0.348  0.677  0.583  1.0
  F  F16  1  0.689  0.309  0.753  1.0
  F  F17  1  0.677  0.348  0.083  1.0
  F  F18  1  0.993  0.324  0.253  1.0
  F  F19  1  0.023  0.334  0.916  1.0
  F  F20  1  0.659  0.985  0.585  1.0
  F  F21  1  0.324  0.993  0.753  1.0
  F  F22  1  0.334  0.023  0.416  1.0
  F  F23  1  0.985  0.659  0.085  1.0
  F  F24  1  0.009  0.687  0.752  1.0
  F  F25  1  0.023  0.646  0.415  1.0
  F  F26  1  0.331  0.628  0.917  1.0
  F  F27  1  0.646  0.023  0.915  1.0
  F  F28  1  0.687  0.009  0.252  1.0
  F  F29  1  0.628  0.331  0.417  1.0
[/CIF]
.