The structure described by LiV2NiO6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-68°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 33-53°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 pentagonal pyramids. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NiO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing OLiVNi2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_LiV2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.616
_cell_length_b   6.921
_cell_length_c   6.921
_cell_angle_alpha   102.483
_cell_angle_beta   72.020
_cell_angle_gamma   107.976
_symmetry_Int_Tables_number   1
_cell_volume   241.227
_cell_formula_units_Z   2
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  0.249  0.271  0.272  1.0
  Li  Li1  1  0.750  0.723  0.723  1.0
  V  V2  1  0.264  0.817  0.378  1.0
  V  V3  1  0.701  0.160  0.611  1.0
  V  V4  1  0.236  0.378  0.816  1.0
  V  V5  1  0.799  0.611  0.161  1.0
  Ni  Ni6  1  0.750  0.070  0.070  1.0
  Ni  Ni7  1  0.250  0.913  0.913  1.0
  O  O8  1  0.648  0.991  0.798  1.0
  O  O9  1  0.152  0.197  0.983  1.0
  O  O10  1  0.852  0.798  0.991  1.0
  O  O11  1  0.348  0.983  0.197  1.0
  O  O12  1  0.814  0.107  0.353  1.0
  O  O13  1  0.686  0.353  0.108  1.0
  O  O14  1  0.190  0.609  0.965  1.0
  O  O15  1  0.310  0.966  0.609  1.0
  O  O16  1  0.569  0.408  0.695  1.0
  O  O17  1  0.057  0.314  0.637  1.0
  O  O18  1  0.931  0.695  0.408  1.0
  O  O19  1  0.443  0.637  0.314  1.0
[/CIF]
.
The structure described by LiV2NiO6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-68°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 33-53°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 pentagonal pyramids. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NiO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing OLiVNi2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_LiV2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.616
_cell_length_b   6.921
_cell_length_c   6.921
_cell_angle_alpha   102.483
_cell_angle_beta   72.020
_cell_angle_gamma   107.976
_symmetry_Int_Tables_number   1
_cell_volume   241.227
_cell_formula_units_Z   2
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  0.249  0.271  0.272  1.0
  Li  Li1  1  0.750  0.723  0.723  1.0
  V  V2  1  0.264  0.817  0.378  1.0
  V  V3  1  0.701  0.160  0.611  1.0
  V  V4  1  0.236  0.378  0.816  1.0
  V  V5  1  0.799  0.611  0.161  1.0
  Ni  Ni6  1  0.750  0.070  0.070  1.0
  Ni  Ni7  1  0.250  0.913  0.913  1.0
  O  O8  1  0.648  0.991  0.798  1.0
  O  O9  1  0.152  0.197  0.983  1.0
  O  O10  1  0.852  0.798  0.991  1.0
  O  O11  1  0.348  0.983  0.197  1.0
  O  O12  1  0.814  0.107  0.353  1.0
  O  O13  1  0.686  0.353  0.108  1.0
  O  O14  1  0.190  0.609  0.965  1.0
  O  O15  1  0.310  0.966  0.609  1.0
  O  O16  1  0.569  0.408  0.695  1.0
  O  O17  1  0.057  0.314  0.637  1.0
  O  O18  1  0.931  0.695  0.408  1.0
  O  O19  1  0.443  0.637  0.314  1.0
[/CIF]
.