The structure described by Li3Ni4O4F3 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm 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 four equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with five equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form NiO5F octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)OF5 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ni site, Ni(2) is bonded to one O(1) and five equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with eight equivalent Ni(2)O6 octahedra. 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(1), one Ni(2), and four equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Ni6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Ni(1) and five equivalent Ni(2) atoms to form ONi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(1)LiNi5 octahedra, and edges with eight equivalent O(2)Ni6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(2)Ni6 octahedra, corners with five equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)LiNi5 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Ni4O4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.758
_cell_length_b   14.758
_cell_length_c   14.758
_cell_angle_alpha   168.505
_cell_angle_beta   168.505
_cell_angle_gamma   16.284
_symmetry_Int_Tables_number   1
_cell_volume   127.641
_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  0.070  0.070  0.000  1.0
  Li  Li1  1  0.930  0.930  0.000  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.642  0.642  0.000  1.0
  Ni  Ni4  1  0.214  0.214  0.000  1.0
  Ni  Ni5  1  0.786  0.786  0.000  1.0
  Ni  Ni6  1  0.358  0.358  0.000  1.0
  O  O7  1  0.141  0.141  0.000  1.0
  O  O8  1  0.714  0.714  0.000  1.0
  O  O9  1  0.286  0.286  0.000  1.0
  O  O10  1  0.859  0.859  0.000  1.0
  F  F11  1  0.568  0.568  0.000  1.0
  F  F12  1  0.432  0.432  0.000  1.0
  F  F13  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Li3Ni4O4F3 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm 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 four equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with five equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form NiO5F octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)OF5 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ni site, Ni(2) is bonded to one O(1) and five equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with eight equivalent Ni(2)O6 octahedra. 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(1), one Ni(2), and four equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Ni6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Ni(1) and five equivalent Ni(2) atoms to form ONi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(1)LiNi5 octahedra, and edges with eight equivalent O(2)Ni6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(2)Ni6 octahedra, corners with five equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)LiNi5 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Ni4O4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.758
_cell_length_b   14.758
_cell_length_c   14.758
_cell_angle_alpha   168.505
_cell_angle_beta   168.505
_cell_angle_gamma   16.284
_symmetry_Int_Tables_number   1
_cell_volume   127.641
_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  0.070  0.070  0.000  1.0
  Li  Li1  1  0.930  0.930  0.000  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.642  0.642  0.000  1.0
  Ni  Ni4  1  0.214  0.214  0.000  1.0
  Ni  Ni5  1  0.786  0.786  0.000  1.0
  Ni  Ni6  1  0.358  0.358  0.000  1.0
  O  O7  1  0.141  0.141  0.000  1.0
  O  O8  1  0.714  0.714  0.000  1.0
  O  O9  1  0.286  0.286  0.000  1.0
  O  O10  1  0.859  0.859  0.000  1.0
  F  F11  1  0.568  0.568  0.000  1.0
  F  F12  1  0.432  0.432  0.000  1.0
  F  F13  1  0.000  0.000  0.000  1.0
[/CIF]
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