The structure described by Li3NiF6 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra,  an edgeedge with one Ni(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. In the second Li site, Li(2) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Ni(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Ni(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(2), one F(4), one F(5), one F(6), and two equivalent F(3) atoms. Ni(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form NiF6 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Li(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are six inequivalent F sites. In the first F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), and one Ni(1) atom to form distorted FLi3Ni trigonal pyramids that share corners with three equivalent F(1)Li4Ni trigonal bipyramids, corners with two equivalent F(2)Li3Ni trigonal pyramids, corners with two equivalent F(6)Li3Ni trigonal pyramids,  an edgeedge with one F(1)Li4Ni trigonal bipyramid,  an edgeedge with one F(2)Li3Ni trigonal pyramid, and  an edgeedge with one F(6)Li3Ni trigonal pyramid. In the second F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), and one Ni(1) atom to form distorted FLi3Ni trigonal pyramids that share  a cornercorner with one F(1)Li4Ni trigonal bipyramid, corners with two equivalent F(2)Li3Ni trigonal pyramids, corners with two equivalent F(5)Li3Ni trigonal pyramids, edges with two equivalent F(1)Li4Ni trigonal bipyramids,  an edgeedge with one F(2)Li3Ni trigonal pyramid, and  an edgeedge with one F(5)Li3Ni trigonal pyramid. In the third F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Ni(1) atom to form distorted FLi4Ni trigonal bipyramids that share  a cornercorner with one F(2)Li3Ni trigonal pyramid,  a cornercorner with one F(6)Li3Ni trigonal pyramid, corners with three equivalent F(5)Li3Ni trigonal pyramids, edges with two equivalent F(1)Li4Ni trigonal bipyramids,  an edgeedge with one F(5)Li3Ni trigonal pyramid, edges with two equivalent F(2)Li3Ni trigonal pyramids, and edges with two equivalent F(6)Li3Ni trigonal pyramids. In the fourth F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), and one Ni(1) atom to form FLi3Ni trigonal pyramids that share  a cornercorner with one F(1)Li4Ni trigonal bipyramid, corners with two equivalent F(5)Li3Ni trigonal pyramids, corners with two equivalent F(6)Li3Ni trigonal pyramids, edges with two equivalent F(1)Li4Ni trigonal bipyramids,  an edgeedge with one F(5)Li3Ni trigonal pyramid, and  an edgeedge with one F(6)Li3Ni trigonal pyramid. In the fifth F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(3) and one Ni(1) atom. In the sixth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Li3NiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.928
_cell_length_b   8.323
_cell_length_c   9.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   385.674
_cell_formula_units_Z   4
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  0.992  0.867  0.376  1.0
  Li  Li1  1  0.492  0.133  0.624  1.0
  Li  Li2  1  0.992  0.633  0.876  1.0
  Li  Li3  1  0.492  0.367  0.124  1.0
  Li  Li4  1  0.995  0.554  0.147  1.0
  Li  Li5  1  0.495  0.446  0.853  1.0
  Li  Li6  1  0.995  0.946  0.647  1.0
  Li  Li7  1  0.495  0.054  0.353  1.0
  Li  Li8  1  0.003  0.945  0.104  1.0
  Li  Li9  1  0.503  0.055  0.896  1.0
  Li  Li10  1  0.003  0.555  0.604  1.0
  Li  Li11  1  0.503  0.445  0.396  1.0
  Ni  Ni12  1  0.498  0.742  0.130  1.0
  Ni  Ni13  1  0.998  0.258  0.870  1.0
  Ni  Ni14  1  0.498  0.758  0.630  1.0
  Ni  Ni15  1  0.998  0.242  0.370  1.0
  F  F16  1  0.676  0.581  0.012  1.0
  F  F17  1  0.176  0.419  0.988  1.0
  F  F18  1  0.676  0.919  0.512  1.0
  F  F19  1  0.176  0.081  0.488  1.0
  F  F20  1  0.348  0.563  0.231  1.0
  F  F21  1  0.848  0.437  0.769  1.0
  F  F22  1  0.348  0.937  0.731  1.0
  F  F23  1  0.848  0.063  0.269  1.0
  F  F24  1  0.651  0.906  0.022  1.0
  F  F25  1  0.151  0.094  0.978  1.0
  F  F26  1  0.651  0.594  0.522  1.0
  F  F27  1  0.151  0.406  0.478  1.0
  F  F28  1  0.815  0.736  0.242  1.0
  F  F29  1  0.315  0.264  0.758  1.0
  F  F30  1  0.815  0.764  0.742  1.0
  F  F31  1  0.315  0.236  0.258  1.0
  F  F32  1  0.813  0.393  0.251  1.0
  F  F33  1  0.313  0.607  0.749  1.0
  F  F34  1  0.813  0.107  0.751  1.0
  F  F35  1  0.313  0.893  0.249  1.0
  F  F36  1  0.170  0.745  0.023  1.0
  F  F37  1  0.670  0.255  0.977  1.0
  F  F38  1  0.170  0.755  0.523  1.0
  F  F39  1  0.670  0.245  0.477  1.0
[/CIF]
.
The structure described by Li3NiF6 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra,  an edgeedge with one Ni(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. In the second Li site, Li(2) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Ni(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Ni(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(2), one F(4), one F(5), one F(6), and two equivalent F(3) atoms. Ni(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form NiF6 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Li(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are six inequivalent F sites. In the first F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), and one Ni(1) atom to form distorted FLi3Ni trigonal pyramids that share corners with three equivalent F(1)Li4Ni trigonal bipyramids, corners with two equivalent F(2)Li3Ni trigonal pyramids, corners with two equivalent F(6)Li3Ni trigonal pyramids,  an edgeedge with one F(1)Li4Ni trigonal bipyramid,  an edgeedge with one F(2)Li3Ni trigonal pyramid, and  an edgeedge with one F(6)Li3Ni trigonal pyramid. In the second F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), and one Ni(1) atom to form distorted FLi3Ni trigonal pyramids that share  a cornercorner with one F(1)Li4Ni trigonal bipyramid, corners with two equivalent F(2)Li3Ni trigonal pyramids, corners with two equivalent F(5)Li3Ni trigonal pyramids, edges with two equivalent F(1)Li4Ni trigonal bipyramids,  an edgeedge with one F(2)Li3Ni trigonal pyramid, and  an edgeedge with one F(5)Li3Ni trigonal pyramid. In the third F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Ni(1) atom to form distorted FLi4Ni trigonal bipyramids that share  a cornercorner with one F(2)Li3Ni trigonal pyramid,  a cornercorner with one F(6)Li3Ni trigonal pyramid, corners with three equivalent F(5)Li3Ni trigonal pyramids, edges with two equivalent F(1)Li4Ni trigonal bipyramids,  an edgeedge with one F(5)Li3Ni trigonal pyramid, edges with two equivalent F(2)Li3Ni trigonal pyramids, and edges with two equivalent F(6)Li3Ni trigonal pyramids. In the fourth F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), and one Ni(1) atom to form FLi3Ni trigonal pyramids that share  a cornercorner with one F(1)Li4Ni trigonal bipyramid, corners with two equivalent F(5)Li3Ni trigonal pyramids, corners with two equivalent F(6)Li3Ni trigonal pyramids, edges with two equivalent F(1)Li4Ni trigonal bipyramids,  an edgeedge with one F(5)Li3Ni trigonal pyramid, and  an edgeedge with one F(6)Li3Ni trigonal pyramid. In the fifth F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(3) and one Ni(1) atom. In the sixth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Li3NiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.928
_cell_length_b   8.323
_cell_length_c   9.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   385.674
_cell_formula_units_Z   4
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  0.992  0.867  0.376  1.0
  Li  Li1  1  0.492  0.133  0.624  1.0
  Li  Li2  1  0.992  0.633  0.876  1.0
  Li  Li3  1  0.492  0.367  0.124  1.0
  Li  Li4  1  0.995  0.554  0.147  1.0
  Li  Li5  1  0.495  0.446  0.853  1.0
  Li  Li6  1  0.995  0.946  0.647  1.0
  Li  Li7  1  0.495  0.054  0.353  1.0
  Li  Li8  1  0.003  0.945  0.104  1.0
  Li  Li9  1  0.503  0.055  0.896  1.0
  Li  Li10  1  0.003  0.555  0.604  1.0
  Li  Li11  1  0.503  0.445  0.396  1.0
  Ni  Ni12  1  0.498  0.742  0.130  1.0
  Ni  Ni13  1  0.998  0.258  0.870  1.0
  Ni  Ni14  1  0.498  0.758  0.630  1.0
  Ni  Ni15  1  0.998  0.242  0.370  1.0
  F  F16  1  0.676  0.581  0.012  1.0
  F  F17  1  0.176  0.419  0.988  1.0
  F  F18  1  0.676  0.919  0.512  1.0
  F  F19  1  0.176  0.081  0.488  1.0
  F  F20  1  0.348  0.563  0.231  1.0
  F  F21  1  0.848  0.437  0.769  1.0
  F  F22  1  0.348  0.937  0.731  1.0
  F  F23  1  0.848  0.063  0.269  1.0
  F  F24  1  0.651  0.906  0.022  1.0
  F  F25  1  0.151  0.094  0.978  1.0
  F  F26  1  0.651  0.594  0.522  1.0
  F  F27  1  0.151  0.406  0.478  1.0
  F  F28  1  0.815  0.736  0.242  1.0
  F  F29  1  0.315  0.264  0.758  1.0
  F  F30  1  0.815  0.764  0.742  1.0
  F  F31  1  0.315  0.236  0.258  1.0
  F  F32  1  0.813  0.393  0.251  1.0
  F  F33  1  0.313  0.607  0.749  1.0
  F  F34  1  0.813  0.107  0.751  1.0
  F  F35  1  0.313  0.893  0.249  1.0
  F  F36  1  0.170  0.745  0.023  1.0
  F  F37  1  0.670  0.255  0.977  1.0
  F  F38  1  0.170  0.755  0.523  1.0
  F  F39  1  0.670  0.245  0.477  1.0
[/CIF]
.