The crystal structure described by LiNi3OF5 is Corundum-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted LiOF5 octahedra that share corners with three equivalent Ni(1)OF5 octahedra, corners with six equivalent Ni(2)OF5 octahedra, edges with three equivalent Ni(3)OF5 octahedra, and  a faceface with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. There are three 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(4), and one F(5) atom to form NiOF5 octahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with six equivalent Ni(3)OF5 octahedra, edges with three equivalent Ni(2)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form NiOF5 octahedra that share corners with three equivalent Ni(3)OF5 octahedra, corners with six equivalent Li(1)OF5 octahedra, edges with three equivalent Ni(1)OF5 octahedra, and  a faceface with one Ni(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the third Ni site, Ni(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted NiOF5 octahedra that share corners with three equivalent Ni(2)OF5 octahedra, corners with six equivalent Ni(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and  a faceface with one Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. O(1) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form OLiNi3 trigonal pyramids that share corners with two equivalent F(2)LiNi3 trigonal pyramids, corners with two equivalent F(5)LiNi3 trigonal pyramids, corners with four equivalent F(3)LiNi3 trigonal pyramids,  an edgeedge with one F(2)LiNi3 trigonal pyramid, and  an edgeedge with one F(5)LiNi3 trigonal pyramid. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom. In the second F site, F(2) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(1)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(5)LiNi3 trigonal pyramid, and edges with two equivalent F(3)LiNi3 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted FLiNi3 trigonal pyramids that share corners with four equivalent O(1)LiNi3 trigonal pyramids, corners with four equivalent F(5)LiNi3 trigonal pyramids, and edges with two equivalent F(2)LiNi3 trigonal pyramids. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom. In the fifth F site, F(5) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(2)LiNi3 trigonal pyramids, corners with four equivalent F(3)LiNi3 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid, and  an edgeedge with one F(2)LiNi3 trigonal pyramid. is represented by the CIF file [CIF]
data_LiNi3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.552
_cell_length_c   5.181
_cell_angle_alpha   118.677
_cell_angle_beta   59.833
_cell_angle_gamma   117.111
_symmetry_Int_Tables_number   1
_cell_volume   107.439
_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  0.157  0.440  0.164  1.0
  Ni  Ni1  1  0.364  0.028  0.331  1.0
  Ni  Ni2  1  0.655  0.951  0.628  1.0
  Ni  Ni3  1  0.835  0.564  0.874  1.0
  O  O4  1  0.547  0.751  0.256  1.0
  F  F5  1  0.061  0.248  0.452  1.0
  F  F6  1  0.252  0.761  0.933  1.0
  F  F7  1  0.752  0.252  0.053  1.0
  F  F8  1  0.442  0.257  0.748  1.0
  F  F9  1  0.935  0.749  0.562  1.0
[/CIF]
.
The crystal structure described by LiNi3OF5 is Corundum-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted LiOF5 octahedra that share corners with three equivalent Ni(1)OF5 octahedra, corners with six equivalent Ni(2)OF5 octahedra, edges with three equivalent Ni(3)OF5 octahedra, and  a faceface with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. There are three 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(4), and one F(5) atom to form NiOF5 octahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with six equivalent Ni(3)OF5 octahedra, edges with three equivalent Ni(2)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form NiOF5 octahedra that share corners with three equivalent Ni(3)OF5 octahedra, corners with six equivalent Li(1)OF5 octahedra, edges with three equivalent Ni(1)OF5 octahedra, and  a faceface with one Ni(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the third Ni site, Ni(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted NiOF5 octahedra that share corners with three equivalent Ni(2)OF5 octahedra, corners with six equivalent Ni(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and  a faceface with one Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. O(1) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form OLiNi3 trigonal pyramids that share corners with two equivalent F(2)LiNi3 trigonal pyramids, corners with two equivalent F(5)LiNi3 trigonal pyramids, corners with four equivalent F(3)LiNi3 trigonal pyramids,  an edgeedge with one F(2)LiNi3 trigonal pyramid, and  an edgeedge with one F(5)LiNi3 trigonal pyramid. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom. In the second F site, F(2) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(1)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(5)LiNi3 trigonal pyramid, and edges with two equivalent F(3)LiNi3 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted FLiNi3 trigonal pyramids that share corners with four equivalent O(1)LiNi3 trigonal pyramids, corners with four equivalent F(5)LiNi3 trigonal pyramids, and edges with two equivalent F(2)LiNi3 trigonal pyramids. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom. In the fifth F site, F(5) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(2)LiNi3 trigonal pyramids, corners with four equivalent F(3)LiNi3 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid, and  an edgeedge with one F(2)LiNi3 trigonal pyramid. is represented by the CIF file [CIF]
data_LiNi3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.552
_cell_length_c   5.181
_cell_angle_alpha   118.677
_cell_angle_beta   59.833
_cell_angle_gamma   117.111
_symmetry_Int_Tables_number   1
_cell_volume   107.439
_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  0.157  0.440  0.164  1.0
  Ni  Ni1  1  0.364  0.028  0.331  1.0
  Ni  Ni2  1  0.655  0.951  0.628  1.0
  Ni  Ni3  1  0.835  0.564  0.874  1.0
  O  O4  1  0.547  0.751  0.256  1.0
  F  F5  1  0.061  0.248  0.452  1.0
  F  F6  1  0.252  0.761  0.933  1.0
  F  F7  1  0.752  0.252  0.053  1.0
  F  F8  1  0.442  0.257  0.748  1.0
  F  F9  1  0.935  0.749  0.562  1.0
[/CIF]
.