The material structure described by Li6NiOF6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1); two equivalent F(1); and two equivalent F(3,4) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(5,6)F6 octahedra; corners with two equivalent Li(1)O2F4 octahedra; corners with two equivalent Li(2)O2F4 octahedra;  an edgeedge with one Li(5,6)F6 octahedra;  an edgeedge with one Li(1)O2F4 octahedra; edges with two equivalent Li(2)O2F4 octahedra; edges with four equivalent Li(3,4)F6 octahedra; and edges with four equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two equivalent O(1); two equivalent F(2); and two equivalent F(3,4) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(5,6)F6 octahedra; corners with two equivalent Li(1)O2F4 octahedra; corners with two equivalent Li(2)O2F4 octahedra;  an edgeedge with one Li(5,6)F6 octahedra;  an edgeedge with one Li(2)O2F4 octahedra; edges with two equivalent Li(1)O2F4 octahedra; edges with four equivalent Li(3,4)F6 octahedra; and edges with four equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third Li site, Li(3,4) is bonded to one F(1); one F(2); one F(5); one F(6); and two equivalent F(3,4) atoms to form LiF6 octahedra that share corners with two equivalent Li(3,4)F6 octahedra; corners with two equivalent Li(5,6)F6 octahedra; corners with two equivalent Ni(1)O2F4 octahedra;  an edgeedge with one Ni(1)O2F4 octahedra; edges with two equivalent Li(3,4)F6 octahedra; edges with two equivalent Li(1)O2F4 octahedra; edges with two equivalent Li(2)O2F4 octahedra; and edges with five equivalent Li(5,6)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth Li site, Li(5,6) is bonded to one F(6); two equivalent F(3,4); and three equivalent F(5) atoms to form LiF6 octahedra that share corners with two equivalent Li(3,4)F6 octahedra; corners with two equivalent Li(5,6)F6 octahedra; corners with two equivalent Li(2)O2F4 octahedra;  an edgeedge with one Li(1)O2F4 octahedra; edges with five equivalent Li(3,4)F6 octahedra; and edges with six equivalent Li(5,6)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Ni(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(1)O2F4 octahedra; corners with four equivalent Li(3,4)F6 octahedra; edges with two equivalent Li(3,4)F6 octahedra; edges with two equivalent Ni(1)O2F4 octahedra; edges with four equivalent Li(1)O2F4 octahedra; and edges with four equivalent Li(2)O2F4 octahedra. The corner-sharing octahedra are not tilted. O(1) 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(1)Li4Ni2 octahedra; corners with four equivalent F(3,4)Li6 octahedra; edges with two equivalent O(1)Li4Ni2 octahedra; edges with two equivalent F(3,4)Li6 octahedra; edges with four equivalent F(1)Li4Ni2 octahedra; and edges with four equivalent F(2)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1); two equivalent Li(3,4); and two equivalent Ni(1) atoms to form FLi4Ni2 octahedra that share corners with two equivalent F(1)Li4Ni2 octahedra; corners with two equivalent F(2)Li4Ni2 octahedra; corners with two equivalent F(6)Li6 octahedra;  an edgeedge with one F(1)Li4Ni2 octahedra;  an edgeedge with one F(5)Li6 octahedra; edges with two equivalent F(2)Li4Ni2 octahedra; edges with four equivalent O(1)Li4Ni2 octahedra; and edges with four equivalent F(3,4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second F site, F(2) is bonded to two equivalent Li(2); two equivalent Li(3,4); and two equivalent Ni(1) atoms to form FLi4Ni2 octahedra that share corners with two equivalent F(1)Li4Ni2 octahedra; corners with two equivalent F(2)Li4Ni2 octahedra; corners with two equivalent F(5)Li6 octahedra;  an edgeedge with one F(2)Li4Ni2 octahedra;  an edgeedge with one F(6)Li6 octahedra; edges with two equivalent F(1)Li4Ni2 octahedra; edges with four equivalent O(1)Li4Ni2 octahedra; and edges with four equivalent F(3,4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third F site, F(3,4) is bonded to one Li(1); one Li(2); two equivalent Li(3,4); and two equivalent Li(5,6) atoms to form FLi6 octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra; corners with two equivalent F(3,4)Li6 octahedra; corners with two equivalent F(5)Li6 octahedra;  an edgeedge with one O(1)Li4Ni2 octahedra; edges with two equivalent F(1)Li4Ni2 octahedra; edges with two equivalent F(2)Li4Ni2 octahedra; edges with two equivalent F(3,4)Li6 octahedra; edges with two equivalent F(5)Li6 octahedra; and edges with three equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth F site, F(5) is bonded to two equivalent Li(3,4) and four equivalent Li(5,6) atoms to form FLi6 octahedra that share corners with two equivalent F(2)Li4Ni2 octahedra; corners with two equivalent F(3,4)Li6 octahedra; corners with two equivalent F(5)Li6 octahedra;  an edgeedge with one F(1)Li4Ni2 octahedra; edges with two equivalent F(5)Li6 octahedra; edges with four equivalent F(6)Li6 octahedra; and edges with five equivalent F(3,4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the fifth F site, F(6) is bonded to two equivalent Li(3,4) and four equivalent Li(5,6) atoms to form FLi6 octahedra that share corners with two equivalent F(1)Li4Ni2 octahedra; corners with two equivalent F(3,4)Li6 octahedra; corners with two equivalent F(6)Li6 octahedra;  an edgeedge with one F(2)Li4Ni2 octahedra; edges with two equivalent F(6)Li6 octahedra; edges with four equivalent F(5)Li6 octahedra; and edges with five equivalent F(3,4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. is represented by the CIF card [CIF]
data_Li6NiOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.979
_cell_length_b   3.996
_cell_length_c   10.656
_cell_angle_alpha   100.802
_cell_angle_beta   98.028
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   123.311
_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  0.426  0.926  0.851  1.0
  F  F1  1  0.574  0.074  0.149  1.0
  F  F2  1  0.853  0.354  0.708  1.0
  F  F3  1  0.147  0.646  0.292  1.0
  F  F4  1  0.285  0.785  0.570  1.0
  F  F5  1  0.715  0.215  0.430  1.0
  Li  Li6  1  0.433  0.433  0.866  1.0
  Li  Li7  1  0.567  0.567  0.134  1.0
  Li  Li8  1  0.851  0.851  0.702  1.0
  Li  Li9  1  0.149  0.149  0.298  1.0
  Li  Li10  1  0.286  0.287  0.574  1.0
  Li  Li11  1  0.714  0.713  0.426  1.0
  Ni  Ni12  1  0.000  1.000  1.000  1.0
  O  O13  1  1.000  0.500  0.000  1.0
[/CIF]
.
The material structure described by Li6NiOF6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1); two equivalent F(1); and two equivalent F(3,4) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(5,6)F6 octahedra; corners with two equivalent Li(1)O2F4 octahedra; corners with two equivalent Li(2)O2F4 octahedra;  an edgeedge with one Li(5,6)F6 octahedra;  an edgeedge with one Li(1)O2F4 octahedra; edges with two equivalent Li(2)O2F4 octahedra; edges with four equivalent Li(3,4)F6 octahedra; and edges with four equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two equivalent O(1); two equivalent F(2); and two equivalent F(3,4) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(5,6)F6 octahedra; corners with two equivalent Li(1)O2F4 octahedra; corners with two equivalent Li(2)O2F4 octahedra;  an edgeedge with one Li(5,6)F6 octahedra;  an edgeedge with one Li(2)O2F4 octahedra; edges with two equivalent Li(1)O2F4 octahedra; edges with four equivalent Li(3,4)F6 octahedra; and edges with four equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third Li site, Li(3,4) is bonded to one F(1); one F(2); one F(5); one F(6); and two equivalent F(3,4) atoms to form LiF6 octahedra that share corners with two equivalent Li(3,4)F6 octahedra; corners with two equivalent Li(5,6)F6 octahedra; corners with two equivalent Ni(1)O2F4 octahedra;  an edgeedge with one Ni(1)O2F4 octahedra; edges with two equivalent Li(3,4)F6 octahedra; edges with two equivalent Li(1)O2F4 octahedra; edges with two equivalent Li(2)O2F4 octahedra; and edges with five equivalent Li(5,6)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth Li site, Li(5,6) is bonded to one F(6); two equivalent F(3,4); and three equivalent F(5) atoms to form LiF6 octahedra that share corners with two equivalent Li(3,4)F6 octahedra; corners with two equivalent Li(5,6)F6 octahedra; corners with two equivalent Li(2)O2F4 octahedra;  an edgeedge with one Li(1)O2F4 octahedra; edges with five equivalent Li(3,4)F6 octahedra; and edges with six equivalent Li(5,6)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Ni(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(1)O2F4 octahedra; corners with four equivalent Li(3,4)F6 octahedra; edges with two equivalent Li(3,4)F6 octahedra; edges with two equivalent Ni(1)O2F4 octahedra; edges with four equivalent Li(1)O2F4 octahedra; and edges with four equivalent Li(2)O2F4 octahedra. The corner-sharing octahedra are not tilted. O(1) 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(1)Li4Ni2 octahedra; corners with four equivalent F(3,4)Li6 octahedra; edges with two equivalent O(1)Li4Ni2 octahedra; edges with two equivalent F(3,4)Li6 octahedra; edges with four equivalent F(1)Li4Ni2 octahedra; and edges with four equivalent F(2)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1); two equivalent Li(3,4); and two equivalent Ni(1) atoms to form FLi4Ni2 octahedra that share corners with two equivalent F(1)Li4Ni2 octahedra; corners with two equivalent F(2)Li4Ni2 octahedra; corners with two equivalent F(6)Li6 octahedra;  an edgeedge with one F(1)Li4Ni2 octahedra;  an edgeedge with one F(5)Li6 octahedra; edges with two equivalent F(2)Li4Ni2 octahedra; edges with four equivalent O(1)Li4Ni2 octahedra; and edges with four equivalent F(3,4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second F site, F(2) is bonded to two equivalent Li(2); two equivalent Li(3,4); and two equivalent Ni(1) atoms to form FLi4Ni2 octahedra that share corners with two equivalent F(1)Li4Ni2 octahedra; corners with two equivalent F(2)Li4Ni2 octahedra; corners with two equivalent F(5)Li6 octahedra;  an edgeedge with one F(2)Li4Ni2 octahedra;  an edgeedge with one F(6)Li6 octahedra; edges with two equivalent F(1)Li4Ni2 octahedra; edges with four equivalent O(1)Li4Ni2 octahedra; and edges with four equivalent F(3,4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third F site, F(3,4) is bonded to one Li(1); one Li(2); two equivalent Li(3,4); and two equivalent Li(5,6) atoms to form FLi6 octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra; corners with two equivalent F(3,4)Li6 octahedra; corners with two equivalent F(5)Li6 octahedra;  an edgeedge with one O(1)Li4Ni2 octahedra; edges with two equivalent F(1)Li4Ni2 octahedra; edges with two equivalent F(2)Li4Ni2 octahedra; edges with two equivalent F(3,4)Li6 octahedra; edges with two equivalent F(5)Li6 octahedra; and edges with three equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth F site, F(5) is bonded to two equivalent Li(3,4) and four equivalent Li(5,6) atoms to form FLi6 octahedra that share corners with two equivalent F(2)Li4Ni2 octahedra; corners with two equivalent F(3,4)Li6 octahedra; corners with two equivalent F(5)Li6 octahedra;  an edgeedge with one F(1)Li4Ni2 octahedra; edges with two equivalent F(5)Li6 octahedra; edges with four equivalent F(6)Li6 octahedra; and edges with five equivalent F(3,4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the fifth F site, F(6) is bonded to two equivalent Li(3,4) and four equivalent Li(5,6) atoms to form FLi6 octahedra that share corners with two equivalent F(1)Li4Ni2 octahedra; corners with two equivalent F(3,4)Li6 octahedra; corners with two equivalent F(6)Li6 octahedra;  an edgeedge with one F(2)Li4Ni2 octahedra; edges with two equivalent F(6)Li6 octahedra; edges with four equivalent F(5)Li6 octahedra; and edges with five equivalent F(3,4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. is represented by the CIF card [CIF]
data_Li6NiOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.979
_cell_length_b   3.996
_cell_length_c   10.656
_cell_angle_alpha   100.802
_cell_angle_beta   98.028
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   123.311
_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  0.426  0.926  0.851  1.0
  F  F1  1  0.574  0.074  0.149  1.0
  F  F2  1  0.853  0.354  0.708  1.0
  F  F3  1  0.147  0.646  0.292  1.0
  F  F4  1  0.285  0.785  0.570  1.0
  F  F5  1  0.715  0.215  0.430  1.0
  Li  Li6  1  0.433  0.433  0.866  1.0
  Li  Li7  1  0.567  0.567  0.134  1.0
  Li  Li8  1  0.851  0.851  0.702  1.0
  Li  Li9  1  0.149  0.149  0.298  1.0
  Li  Li10  1  0.286  0.287  0.574  1.0
  Li  Li11  1  0.714  0.713  0.426  1.0
  Ni  Ni12  1  0.000  1.000  1.000  1.0
  O  O13  1  1.000  0.500  0.000  1.0
[/CIF]
.