The compound described by Li4NiOF4 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 Li(2)F6 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)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to one F(1) and five equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O4F2 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with four equivalent Ni(1)O4F2 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Li(1) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent F(2)Li6 octahedra, corners with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, and edges with eight equivalent F(1)Li5Ni 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 F(2)Li6 octahedra, corners with five equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)Li2Ni4 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 0-4°. In the second F site, F(2) is bonded to one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Ni4 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with eight equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li4NiOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.911
_cell_length_b   2.912
_cell_length_c   10.595
_cell_angle_alpha   82.106
_cell_angle_beta   82.106
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   88.111
_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
  F  F0  1  0.896  0.896  0.209  1.0
  F  F1  1  0.104  0.104  0.791  1.0
  F  F2  1  0.299  0.299  0.402  1.0
  F  F3  1  0.701  0.701  0.598  1.0
  Li  Li4  1  0.399  0.399  0.202  1.0
  Li  Li5  1  0.601  0.601  0.798  1.0
  Li  Li6  1  0.798  0.798  0.403  1.0
  Li  Li7  1  0.202  0.202  0.597  1.0
  Ni  Ni8  1  1.000  1.000  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by Li4NiOF4 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 Li(2)F6 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)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to one F(1) and five equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O4F2 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with four equivalent Ni(1)O4F2 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Li(1) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent F(2)Li6 octahedra, corners with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, and edges with eight equivalent F(1)Li5Ni 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 F(2)Li6 octahedra, corners with five equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)Li2Ni4 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 0-4°. In the second F site, F(2) is bonded to one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Ni4 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with eight equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li4NiOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.911
_cell_length_b   2.912
_cell_length_c   10.595
_cell_angle_alpha   82.106
_cell_angle_beta   82.106
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   88.111
_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
  F  F0  1  0.896  0.896  0.209  1.0
  F  F1  1  0.104  0.104  0.791  1.0
  F  F2  1  0.299  0.299  0.402  1.0
  F  F3  1  0.701  0.701  0.598  1.0
  Li  Li4  1  0.399  0.399  0.202  1.0
  Li  Li5  1  0.601  0.601  0.798  1.0
  Li  Li6  1  0.798  0.798  0.403  1.0
  Li  Li7  1  0.202  0.202  0.597  1.0
  Ni  Ni8  1  1.000  1.000  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
[/CIF]
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