The structure described by Li5NiO3F2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), three equivalent O(1), and one F(1) atom to form LiO4F trigonal bipyramids that share corners with two equivalent Li(2)O2F3 square pyramids, corners with three equivalent Li(1)O4F trigonal bipyramids, edges with three equivalent Ni(1)O4F2 octahedra, edges with three equivalent Li(2)O2F3 square pyramids, and edges with two equivalent Li(1)O4F trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), and three equivalent F(1) atoms to form distorted LiO2F3 square pyramids that share corners with two equivalent Ni(1)O4F2 octahedra, corners with three equivalent Li(2)O2F3 square pyramids, corners with two equivalent Li(1)O4F trigonal bipyramids, edges with two equivalent Ni(1)O4F2 octahedra, edges with two equivalent Li(2)O2F3 square pyramids, and edges with three equivalent Li(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-12°. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent F(1) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with four equivalent Li(2)O2F3 square pyramids, edges with four equivalent Li(2)O2F3 square pyramids, and edges with six equivalent Li(1)O4F trigonal bipyramids. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), three equivalent Li(1), and one Ni(1) atom to form OLi5Ni octahedra that share corners with four equivalent O(1)Li5Ni octahedra, edges with two equivalent O(1)Li5Ni octahedra, edges with three equivalent O(2)Li4Ni2 octahedra, and edges with five equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-22°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share corners with two equivalent O(2)Li4Ni2 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with six equivalent O(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-21°. F(1) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Ni(1) atom to form FLi5Ni octahedra that share corners with two equivalent O(2)Li4Ni2 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with two equivalent O(2)Li4Ni2 octahedra, edges with two equivalent F(1)Li5Ni octahedra, and edges with five equivalent O(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-21°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5NiO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.079
_cell_length_b   5.079
_cell_length_c   5.863
_cell_angle_alpha   72.651
_cell_angle_beta   72.651
_cell_angle_gamma   45.517
_symmetry_Int_Tables_number   1
_cell_volume   102.108
_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  0.326  0.326  0.375  1.0
  Li  Li1  1  0.306  0.306  0.802  1.0
  Li  Li2  1  0.694  0.694  0.198  1.0
  Li  Li3  1  0.674  0.674  0.625  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.862  0.862  0.323  1.0
  O  O7  1  0.138  0.138  0.677  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.823  0.823  0.846  1.0
  F  F10  1  0.177  0.177  0.154  1.0
[/CIF]
.
The structure described by Li5NiO3F2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), three equivalent O(1), and one F(1) atom to form LiO4F trigonal bipyramids that share corners with two equivalent Li(2)O2F3 square pyramids, corners with three equivalent Li(1)O4F trigonal bipyramids, edges with three equivalent Ni(1)O4F2 octahedra, edges with three equivalent Li(2)O2F3 square pyramids, and edges with two equivalent Li(1)O4F trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), and three equivalent F(1) atoms to form distorted LiO2F3 square pyramids that share corners with two equivalent Ni(1)O4F2 octahedra, corners with three equivalent Li(2)O2F3 square pyramids, corners with two equivalent Li(1)O4F trigonal bipyramids, edges with two equivalent Ni(1)O4F2 octahedra, edges with two equivalent Li(2)O2F3 square pyramids, and edges with three equivalent Li(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-12°. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent F(1) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with four equivalent Li(2)O2F3 square pyramids, edges with four equivalent Li(2)O2F3 square pyramids, and edges with six equivalent Li(1)O4F trigonal bipyramids. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), three equivalent Li(1), and one Ni(1) atom to form OLi5Ni octahedra that share corners with four equivalent O(1)Li5Ni octahedra, edges with two equivalent O(1)Li5Ni octahedra, edges with three equivalent O(2)Li4Ni2 octahedra, and edges with five equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-22°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share corners with two equivalent O(2)Li4Ni2 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with six equivalent O(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-21°. F(1) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Ni(1) atom to form FLi5Ni octahedra that share corners with two equivalent O(2)Li4Ni2 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with two equivalent O(2)Li4Ni2 octahedra, edges with two equivalent F(1)Li5Ni octahedra, and edges with five equivalent O(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-21°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5NiO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.079
_cell_length_b   5.079
_cell_length_c   5.863
_cell_angle_alpha   72.651
_cell_angle_beta   72.651
_cell_angle_gamma   45.517
_symmetry_Int_Tables_number   1
_cell_volume   102.108
_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  0.326  0.326  0.375  1.0
  Li  Li1  1  0.306  0.306  0.802  1.0
  Li  Li2  1  0.694  0.694  0.198  1.0
  Li  Li3  1  0.674  0.674  0.625  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.862  0.862  0.323  1.0
  O  O7  1  0.138  0.138  0.677  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.823  0.823  0.846  1.0
  F  F10  1  0.177  0.177  0.154  1.0
[/CIF]
.