The crystal structure described by LiNi2OF3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Ni(3)OF5 octahedra, corners with two equivalent Ni(4)OF5 octahedra, corners with three equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(2)O3F3 octahedra, and  a cornercorner with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. In the second Li site, Li(2) is bonded to one F(4), one F(5), and two equivalent F(3) atoms to form LiF4 tetrahedra that share  a cornercorner with one Ni(4)OF5 octahedra, corners with two equivalent Ni(3)OF5 octahedra, corners with three equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(2)O3F3 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form NiOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Ni(3)OF5 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(4) atom to form NiO3F3 octahedra that share corners with two equivalent Ni(2)O3F3 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Ni(3)OF5 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, edges with two equivalent Ni(1)OF5 octahedra, and edges with three equivalent Ni(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the third Ni site, Ni(3) is bonded to one O(3), one F(2), and four equivalent F(3) atoms to form NiOF5 octahedra that share corners with two equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, edges with two equivalent Ni(1)OF5 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. In the fourth Ni site, Ni(4) is bonded to one O(2), one F(5), and four equivalent F(1) atoms to form NiOF5 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(1)OF5 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(1), and two equivalent Ni(2) atoms to form distorted OLiNi3 tetrahedra that share corners with two equivalent O(3)Ni5 square pyramids, corners with three equivalent F(4)LiNi3 trigonal pyramids, and  an edgeedge with one O(2)Ni5 square pyramid. In the second O site, O(2) is bonded to one Ni(4) and four equivalent Ni(2) atoms to form ONi5 square pyramids that share corners with four equivalent F(4)LiNi3 trigonal pyramids, edges with two equivalent O(3)Ni5 square pyramids, and edges with two equivalent O(1)LiNi3 tetrahedra. In the third O site, O(3) is bonded to one Ni(3) and four equivalent Ni(2) atoms to form ONi5 square pyramids that share corners with four equivalent O(1)LiNi3 tetrahedra, edges with two equivalent O(2)Ni5 square pyramids, and edges with two equivalent F(4)LiNi3 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Ni(3) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth F site, F(4) is bonded to one Li(2), one Ni(1), and two equivalent Ni(2) atoms to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(2)Ni5 square pyramids, corners with three equivalent O(1)LiNi3 tetrahedra, and  an edgeedge with one O(3)Ni5 square pyramid. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Ni(4) atom. is represented by the CIF card [CIF]
data_LiNi2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.986
_cell_length_c   7.986
_cell_angle_alpha   136.839
_cell_angle_beta   115.404
_cell_angle_gamma   80.884
_symmetry_Int_Tables_number   1
_cell_volume   304.675
_cell_formula_units_Z   4
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  0.511  0.865  0.646  1.0
  Li  Li1  1  0.781  0.135  0.646  1.0
  Li  Li2  1  0.734  0.371  0.363  1.0
  Li  Li3  1  0.992  0.629  0.363  1.0
  Ni  Ni4  1  0.736  0.749  0.987  1.0
  Ni  Ni5  1  0.131  0.140  0.507  1.0
  Ni  Ni6  1  0.367  0.860  0.991  1.0
  Ni  Ni7  1  0.984  0.000  0.984  1.0
  Ni  Ni8  1  0.238  0.251  0.987  1.0
  Ni  Ni9  1  0.519  0.500  0.019  1.0
  Ni  Ni10  1  0.131  0.624  0.991  1.0
  Ni  Ni11  1  0.367  0.376  0.507  1.0
  O  O12  1  0.492  0.729  0.763  1.0
  O  O13  1  0.034  0.271  0.763  1.0
  O  O14  1  0.284  0.500  0.784  1.0
  O  O15  1  0.219  0.000  0.219  1.0
  F  F16  1  0.629  0.866  0.245  1.0
  F  F17  1  0.756  0.000  0.756  1.0
  F  F18  1  0.379  0.134  0.763  1.0
  F  F19  1  0.124  0.887  0.759  1.0
  F  F20  1  0.629  0.384  0.763  1.0
  F  F21  1  0.470  0.238  0.233  1.0
  F  F22  1  0.872  0.113  0.237  1.0
  F  F23  1  0.124  0.365  0.237  1.0
  F  F24  1  0.379  0.616  0.245  1.0
  F  F25  1  0.749  0.500  0.249  1.0
  F  F26  1  0.995  0.762  0.233  1.0
  F  F27  1  0.872  0.635  0.759  1.0
[/CIF]
.
The crystal structure described by LiNi2OF3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Ni(3)OF5 octahedra, corners with two equivalent Ni(4)OF5 octahedra, corners with three equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(2)O3F3 octahedra, and  a cornercorner with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. In the second Li site, Li(2) is bonded to one F(4), one F(5), and two equivalent F(3) atoms to form LiF4 tetrahedra that share  a cornercorner with one Ni(4)OF5 octahedra, corners with two equivalent Ni(3)OF5 octahedra, corners with three equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(2)O3F3 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form NiOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Ni(3)OF5 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(4) atom to form NiO3F3 octahedra that share corners with two equivalent Ni(2)O3F3 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Ni(3)OF5 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, edges with two equivalent Ni(1)OF5 octahedra, and edges with three equivalent Ni(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the third Ni site, Ni(3) is bonded to one O(3), one F(2), and four equivalent F(3) atoms to form NiOF5 octahedra that share corners with two equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, edges with two equivalent Ni(1)OF5 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. In the fourth Ni site, Ni(4) is bonded to one O(2), one F(5), and four equivalent F(1) atoms to form NiOF5 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(1)OF5 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(1), and two equivalent Ni(2) atoms to form distorted OLiNi3 tetrahedra that share corners with two equivalent O(3)Ni5 square pyramids, corners with three equivalent F(4)LiNi3 trigonal pyramids, and  an edgeedge with one O(2)Ni5 square pyramid. In the second O site, O(2) is bonded to one Ni(4) and four equivalent Ni(2) atoms to form ONi5 square pyramids that share corners with four equivalent F(4)LiNi3 trigonal pyramids, edges with two equivalent O(3)Ni5 square pyramids, and edges with two equivalent O(1)LiNi3 tetrahedra. In the third O site, O(3) is bonded to one Ni(3) and four equivalent Ni(2) atoms to form ONi5 square pyramids that share corners with four equivalent O(1)LiNi3 tetrahedra, edges with two equivalent O(2)Ni5 square pyramids, and edges with two equivalent F(4)LiNi3 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Ni(3) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth F site, F(4) is bonded to one Li(2), one Ni(1), and two equivalent Ni(2) atoms to form distorted FLiNi3 trigonal pyramids that share corners with two equivalent O(2)Ni5 square pyramids, corners with three equivalent O(1)LiNi3 tetrahedra, and  an edgeedge with one O(3)Ni5 square pyramid. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Ni(4) atom. is represented by the CIF card [CIF]
data_LiNi2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.986
_cell_length_c   7.986
_cell_angle_alpha   136.839
_cell_angle_beta   115.404
_cell_angle_gamma   80.884
_symmetry_Int_Tables_number   1
_cell_volume   304.675
_cell_formula_units_Z   4
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  0.511  0.865  0.646  1.0
  Li  Li1  1  0.781  0.135  0.646  1.0
  Li  Li2  1  0.734  0.371  0.363  1.0
  Li  Li3  1  0.992  0.629  0.363  1.0
  Ni  Ni4  1  0.736  0.749  0.987  1.0
  Ni  Ni5  1  0.131  0.140  0.507  1.0
  Ni  Ni6  1  0.367  0.860  0.991  1.0
  Ni  Ni7  1  0.984  0.000  0.984  1.0
  Ni  Ni8  1  0.238  0.251  0.987  1.0
  Ni  Ni9  1  0.519  0.500  0.019  1.0
  Ni  Ni10  1  0.131  0.624  0.991  1.0
  Ni  Ni11  1  0.367  0.376  0.507  1.0
  O  O12  1  0.492  0.729  0.763  1.0
  O  O13  1  0.034  0.271  0.763  1.0
  O  O14  1  0.284  0.500  0.784  1.0
  O  O15  1  0.219  0.000  0.219  1.0
  F  F16  1  0.629  0.866  0.245  1.0
  F  F17  1  0.756  0.000  0.756  1.0
  F  F18  1  0.379  0.134  0.763  1.0
  F  F19  1  0.124  0.887  0.759  1.0
  F  F20  1  0.629  0.384  0.763  1.0
  F  F21  1  0.470  0.238  0.233  1.0
  F  F22  1  0.872  0.113  0.237  1.0
  F  F23  1  0.124  0.365  0.237  1.0
  F  F24  1  0.379  0.616  0.245  1.0
  F  F25  1  0.749  0.500  0.249  1.0
  F  F26  1  0.995  0.762  0.233  1.0
  F  F27  1  0.872  0.635  0.759  1.0
[/CIF]
.