The material structure described by Li6NiOF6 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. There are three 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(3)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), one F(3), and four equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Ni(1)O4F2 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Li site, Li(3) is bonded to one F(2) and five equivalent F(3) atoms to form LiF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Li(1)OF5 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. 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 three 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(3)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), one Li(3), and four equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Ni4 octahedra,  a cornercorner with one F(3)Li6 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Ni octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third F site, F(3) is bonded to one Li(2) and five equivalent Li(3) atoms to form FLi6 octahedra that share  a cornercorner with one F(1)Li5Ni octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent F(3)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li6NiOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.903
_cell_length_b   2.903
_cell_length_c   14.596
_cell_angle_alpha   95.707
_cell_angle_beta   95.709
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.815
_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  0.925  0.925  0.850  1.0
  F  F1  1  0.075  0.075  0.150  1.0
  F  F2  1  0.356  0.356  0.711  1.0
  F  F3  1  0.644  0.644  0.289  1.0
  F  F4  1  0.785  0.785  0.570  1.0
  F  F5  1  0.215  0.215  0.430  1.0
  Li  Li6  1  0.427  0.427  0.855  1.0
  Li  Li7  1  0.573  0.573  0.145  1.0
  Li  Li8  1  0.855  0.855  0.710  1.0
  Li  Li9  1  0.145  0.145  0.290  1.0
  Li  Li10  1  0.285  0.285  0.571  1.0
  Li  Li11  1  0.715  0.715  0.429  1.0
  Ni  Ni12  1  1.000  0.000  1.000  1.0
  O  O13  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Li6NiOF6 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. There are three 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(3)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), one F(3), and four equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Ni(1)O4F2 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Li site, Li(3) is bonded to one F(2) and five equivalent F(3) atoms to form LiF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Li(1)OF5 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. 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 three 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(3)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), one Li(3), and four equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Ni4 octahedra,  a cornercorner with one F(3)Li6 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Ni octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third F site, F(3) is bonded to one Li(2) and five equivalent Li(3) atoms to form FLi6 octahedra that share  a cornercorner with one F(1)Li5Ni octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent F(3)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li6NiOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.903
_cell_length_b   2.903
_cell_length_c   14.596
_cell_angle_alpha   95.707
_cell_angle_beta   95.709
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.815
_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  0.925  0.925  0.850  1.0
  F  F1  1  0.075  0.075  0.150  1.0
  F  F2  1  0.356  0.356  0.711  1.0
  F  F3  1  0.644  0.644  0.289  1.0
  F  F4  1  0.785  0.785  0.570  1.0
  F  F5  1  0.215  0.215  0.430  1.0
  Li  Li6  1  0.427  0.427  0.855  1.0
  Li  Li7  1  0.573  0.573  0.145  1.0
  Li  Li8  1  0.855  0.855  0.710  1.0
  Li  Li9  1  0.145  0.145  0.290  1.0
  Li  Li10  1  0.285  0.285  0.571  1.0
  Li  Li11  1  0.715  0.715  0.429  1.0
  Ni  Ni12  1  1.000  0.000  1.000  1.0
  O  O13  1  0.500  0.500  0.000  1.0
[/CIF]
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