The crystal structure described by Li2VNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(1)Li3VNi2 octahedra, edges with four equivalent O(2)Li3V2Ni octahedra, edges with four equivalent O(3)Li3V2Ni octahedra, and edges with four equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share corners with three equivalent O(2)Li3V2Ni octahedra, corners with three equivalent O(3)Li3V2Ni octahedra,  an edgeedge with one O(2)Li3V2Ni octahedra, edges with three equivalent O(3)Li3V2Ni octahedra, and edges with eight equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Ni(2) atom to form OLi3V2Ni octahedra that share corners with three equivalent O(2)Li3V2Ni octahedra, corners with three equivalent O(3)Li3V2Ni octahedra,  an edgeedge with one O(3)Li3V2Ni octahedra, edges with three equivalent O(2)Li3V2Ni octahedra, and edges with eight equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Li2VNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.943
_cell_length_b   5.137
_cell_length_c   5.150
_cell_angle_alpha   70.548
_cell_angle_beta   89.934
_cell_angle_gamma   89.846
_symmetry_Int_Tables_number   1
_cell_volume   73.406
_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
  Li  Li0  1  1.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.500  0.500  1.000  1.0
  O  O3  1  1.000  0.273  0.259  1.0
  O  O4  1  0.000  0.727  0.741  1.0
  O  O5  1  0.500  0.273  0.725  1.0
  O  O6  1  0.500  0.727  0.275  1.0
  V  V7  1  1.000  0.500  0.500  1.0
[/CIF]
.
The crystal structure described by Li2VNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(1)Li3VNi2 octahedra, edges with four equivalent O(2)Li3V2Ni octahedra, edges with four equivalent O(3)Li3V2Ni octahedra, and edges with four equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share corners with three equivalent O(2)Li3V2Ni octahedra, corners with three equivalent O(3)Li3V2Ni octahedra,  an edgeedge with one O(2)Li3V2Ni octahedra, edges with three equivalent O(3)Li3V2Ni octahedra, and edges with eight equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Ni(2) atom to form OLi3V2Ni octahedra that share corners with three equivalent O(2)Li3V2Ni octahedra, corners with three equivalent O(3)Li3V2Ni octahedra,  an edgeedge with one O(3)Li3V2Ni octahedra, edges with three equivalent O(2)Li3V2Ni octahedra, and edges with eight equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Li2VNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.943
_cell_length_b   5.137
_cell_length_c   5.150
_cell_angle_alpha   70.548
_cell_angle_beta   89.934
_cell_angle_gamma   89.846
_symmetry_Int_Tables_number   1
_cell_volume   73.406
_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
  Li  Li0  1  1.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.500  0.500  1.000  1.0
  O  O3  1  1.000  0.273  0.259  1.0
  O  O4  1  0.000  0.727  0.741  1.0
  O  O5  1  0.500  0.273  0.725  1.0
  O  O6  1  0.500  0.727  0.275  1.0
  V  V7  1  1.000  0.500  0.500  1.0
[/CIF]
.