The material structure described by Li2NiO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(5) and three equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Li site, Li(2) is bonded to three equivalent O(6) and three equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(4)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Li(5)O3F3 octahedra, corners with three equivalent Li(7)O3F3 octahedra, edges with three equivalent Li(5)O3F3 octahedra, edges with three equivalent Li(7)O3F3 octahedra, and edges with six equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. In the fourth Li site, Li(4) is bonded to three equivalent F(2) and three equivalent F(4) atoms to form LiF6 octahedra that share corners with three equivalent Li(6)O3F3 octahedra, corners with three equivalent Li(8)O3F3 octahedra, edges with three equivalent Li(6)O3F3 octahedra, edges with three equivalent Li(8)O3F3 octahedra, and edges with six equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth Li site, Li(5) is bonded to three equivalent O(3) and three equivalent F(3) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Ni(2)O6 octahedra, edges with three equivalent Li(3)F6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with six equivalent Li(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth Li site, Li(6) is bonded to three equivalent O(4) and three equivalent F(4) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Ni(4)O6 octahedra, edges with three equivalent Li(4)F6 octahedra, edges with three equivalent Ni(4)O6 octahedra, and edges with six equivalent Li(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh Li site, Li(7) is bonded to three equivalent O(2) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Li(3)F6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eighth Li site, Li(8) is bonded to three equivalent O(1) and three equivalent F(2) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Ni(3)O6 octahedra, edges with three equivalent Li(4)F6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with six equivalent Li(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent Li(7)O3F3 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(7)O3F3 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Ni site, Ni(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent Li(5)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(5)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form NiO6 octahedra that share corners with three equivalent Li(8)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(8)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Ni site, Ni(4) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form NiO6 octahedra that share corners with three equivalent Li(6)O3F3 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(6)O3F3 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(8) and three equivalent Ni(3) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(7)Li3Ni3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent O(7)Li3Ni3 octahedra, edges with three equivalent F(2)Li6 octahedra, and edges with six equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to three equivalent Li(7) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(8)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(8)Li3Ni3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to three equivalent Li(5) and three equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(5)Li3Ni3 octahedra, corners with three equivalent F(3)Li6 octahedra, edges with three equivalent O(5)Li3Ni3 octahedra, edges with three equivalent F(3)Li6 octahedra, and edges with six equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to three equivalent Li(6) and three equivalent Ni(4) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(6)Li3Ni3 octahedra, corners with three equivalent F(4)Li6 octahedra, edges with three equivalent O(6)Li3Ni3 octahedra, edges with three equivalent F(4)Li6 octahedra, and edges with six equivalent O(4)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to three equivalent Li(1) and three equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Ni(4) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to three equivalent Li(1) and three equivalent Ni(3) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are four inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(3) and three equivalent Li(7) atoms to form FLi6 octahedra that share corners with three equivalent O(2)Li3Ni3 octahedra, corners with three equivalent F(3)Li6 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent F(3)Li6 octahedra, and edges with six equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second F site, F(2) is bonded to three equivalent Li(4) and three equivalent Li(8) atoms to form FLi6 octahedra that share corners with three equivalent O(1)Li3Ni3 octahedra, corners with three equivalent F(4)Li6 octahedra, edges with three equivalent O(1)Li3Ni3 octahedra, edges with three equivalent F(4)Li6 octahedra, and edges with six equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third F site, F(3) is bonded to three equivalent Li(3) and three equivalent Li(5) atoms to form FLi6 octahedra that share corners with three equivalent O(3)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(3)Li3Ni3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth F site, F(4) is bonded to three equivalent Li(4) and three equivalent Li(6) atoms to form FLi6 octahedra that share corners with three equivalent O(4)Li3Ni3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent O(4)Li3Ni3 octahedra, edges with three equivalent F(2)Li6 octahedra, and edges with six equivalent F(4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_Li2NiO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.845
_cell_length_b   2.902
_cell_length_c   14.280
_cell_angle_alpha   88.618
_cell_angle_beta   89.502
_cell_angle_gamma   61.335
_symmetry_Int_Tables_number   1
_cell_volume   103.419
_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
  F  F0  1  0.669  0.668  0.085  1.0
  F  F1  1  0.003  0.993  0.249  1.0
  Li  Li2  1  0.329  0.337  0.667  1.0
  Li  Li3  1  0.335  0.332  0.167  1.0
  Li  Li4  1  0.667  0.661  0.331  1.0
  Li  Li5  1  0.004  0.002  0.003  1.0
  Ni  Ni6  1  0.666  0.670  0.834  1.0
  Ni  Ni7  1  0.998  0.999  0.499  1.0
  O  O8  1  0.344  0.347  0.910  1.0
  O  O9  1  0.356  0.290  0.423  1.0
  O  O10  1  0.640  0.708  0.574  1.0
  O  O11  1  0.988  0.994  0.759  1.0
[/CIF]
.
The material structure described by Li2NiO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(5) and three equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Li site, Li(2) is bonded to three equivalent O(6) and three equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(4)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Li(5)O3F3 octahedra, corners with three equivalent Li(7)O3F3 octahedra, edges with three equivalent Li(5)O3F3 octahedra, edges with three equivalent Li(7)O3F3 octahedra, and edges with six equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. In the fourth Li site, Li(4) is bonded to three equivalent F(2) and three equivalent F(4) atoms to form LiF6 octahedra that share corners with three equivalent Li(6)O3F3 octahedra, corners with three equivalent Li(8)O3F3 octahedra, edges with three equivalent Li(6)O3F3 octahedra, edges with three equivalent Li(8)O3F3 octahedra, and edges with six equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth Li site, Li(5) is bonded to three equivalent O(3) and three equivalent F(3) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Ni(2)O6 octahedra, edges with three equivalent Li(3)F6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with six equivalent Li(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth Li site, Li(6) is bonded to three equivalent O(4) and three equivalent F(4) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Ni(4)O6 octahedra, edges with three equivalent Li(4)F6 octahedra, edges with three equivalent Ni(4)O6 octahedra, and edges with six equivalent Li(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh Li site, Li(7) is bonded to three equivalent O(2) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Li(3)F6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eighth Li site, Li(8) is bonded to three equivalent O(1) and three equivalent F(2) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Ni(3)O6 octahedra, edges with three equivalent Li(4)F6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with six equivalent Li(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent Li(7)O3F3 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(7)O3F3 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Ni site, Ni(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent Li(5)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(5)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form NiO6 octahedra that share corners with three equivalent Li(8)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(8)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Ni site, Ni(4) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form NiO6 octahedra that share corners with three equivalent Li(6)O3F3 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(6)O3F3 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(8) and three equivalent Ni(3) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(7)Li3Ni3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent O(7)Li3Ni3 octahedra, edges with three equivalent F(2)Li6 octahedra, and edges with six equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to three equivalent Li(7) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(8)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(8)Li3Ni3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to three equivalent Li(5) and three equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(5)Li3Ni3 octahedra, corners with three equivalent F(3)Li6 octahedra, edges with three equivalent O(5)Li3Ni3 octahedra, edges with three equivalent F(3)Li6 octahedra, and edges with six equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to three equivalent Li(6) and three equivalent Ni(4) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(6)Li3Ni3 octahedra, corners with three equivalent F(4)Li6 octahedra, edges with three equivalent O(6)Li3Ni3 octahedra, edges with three equivalent F(4)Li6 octahedra, and edges with six equivalent O(4)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to three equivalent Li(1) and three equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Ni(4) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to three equivalent Li(1) and three equivalent Ni(3) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are four inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(3) and three equivalent Li(7) atoms to form FLi6 octahedra that share corners with three equivalent O(2)Li3Ni3 octahedra, corners with three equivalent F(3)Li6 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent F(3)Li6 octahedra, and edges with six equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second F site, F(2) is bonded to three equivalent Li(4) and three equivalent Li(8) atoms to form FLi6 octahedra that share corners with three equivalent O(1)Li3Ni3 octahedra, corners with three equivalent F(4)Li6 octahedra, edges with three equivalent O(1)Li3Ni3 octahedra, edges with three equivalent F(4)Li6 octahedra, and edges with six equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third F site, F(3) is bonded to three equivalent Li(3) and three equivalent Li(5) atoms to form FLi6 octahedra that share corners with three equivalent O(3)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(3)Li3Ni3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth F site, F(4) is bonded to three equivalent Li(4) and three equivalent Li(6) atoms to form FLi6 octahedra that share corners with three equivalent O(4)Li3Ni3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent O(4)Li3Ni3 octahedra, edges with three equivalent F(2)Li6 octahedra, and edges with six equivalent F(4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_Li2NiO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.845
_cell_length_b   2.902
_cell_length_c   14.280
_cell_angle_alpha   88.618
_cell_angle_beta   89.502
_cell_angle_gamma   61.335
_symmetry_Int_Tables_number   1
_cell_volume   103.419
_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
  F  F0  1  0.669  0.668  0.085  1.0
  F  F1  1  0.003  0.993  0.249  1.0
  Li  Li2  1  0.329  0.337  0.667  1.0
  Li  Li3  1  0.335  0.332  0.167  1.0
  Li  Li4  1  0.667  0.661  0.331  1.0
  Li  Li5  1  0.004  0.002  0.003  1.0
  Ni  Ni6  1  0.666  0.670  0.834  1.0
  Ni  Ni7  1  0.998  0.999  0.499  1.0
  O  O8  1  0.344  0.347  0.910  1.0
  O  O9  1  0.356  0.290  0.423  1.0
  O  O10  1  0.640  0.708  0.574  1.0
  O  O11  1  0.988  0.994  0.759  1.0
[/CIF]
.