The structure described by Li2V3NiO8 is Spinel-derived structured and crystallizes in the trigonal P31c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one Ni(1) atom to form distorted OLiV2Ni tetrahedra that share corners with two equivalent O(2)LiV2Ni tetrahedra, corners with two equivalent O(4)LiV3 tetrahedra, and edges with two equivalent O(2)LiV2Ni tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent V(1) atoms to form distorted corner-sharing OLiV3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.869
_cell_length_b   5.869
_cell_length_c   9.732
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   290.302
_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  0.333  0.667  0.895  1.0
  Li  Li1  1  1.000  0.000  0.996  1.0
  Li  Li2  1  0.000  0.000  0.496  1.0
  Li  Li3  1  0.667  0.333  0.395  1.0
  V  V4  1  0.146  0.807  0.214  1.0
  V  V5  1  0.193  0.339  0.214  1.0
  V  V6  1  0.854  0.661  0.714  1.0
  V  V7  1  0.661  0.854  0.214  1.0
  V  V8  1  0.339  0.193  0.714  1.0
  V  V9  1  0.807  0.146  0.714  1.0
  Ni  Ni10  1  0.333  0.667  0.492  1.0
  Ni  Ni11  1  0.667  0.333  0.992  1.0
  O  O12  1  0.175  0.855  0.608  1.0
  O  O13  1  0.035  0.530  0.332  1.0
  O  O14  1  0.333  0.667  0.100  1.0
  O  O15  1  1.000  0.000  0.311  1.0
  O  O16  1  1.000  1.000  0.811  1.0
  O  O17  1  0.145  0.320  0.608  1.0
  O  O18  1  0.494  0.965  0.332  1.0
  O  O19  1  0.470  0.506  0.332  1.0
  O  O20  1  0.320  0.145  0.108  1.0
  O  O21  1  0.680  0.825  0.608  1.0
  O  O22  1  0.506  0.470  0.832  1.0
  O  O23  1  0.530  0.035  0.832  1.0
  O  O24  1  0.667  0.333  0.600  1.0
  O  O25  1  0.825  0.680  0.108  1.0
  O  O26  1  0.965  0.494  0.832  1.0
  O  O27  1  0.855  0.175  0.108  1.0
[/CIF]
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The structure described by Li2V3NiO8 is Spinel-derived structured and crystallizes in the trigonal P31c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one Ni(1) atom to form distorted OLiV2Ni tetrahedra that share corners with two equivalent O(2)LiV2Ni tetrahedra, corners with two equivalent O(4)LiV3 tetrahedra, and edges with two equivalent O(2)LiV2Ni tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent V(1) atoms to form distorted corner-sharing OLiV3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.869
_cell_length_b   5.869
_cell_length_c   9.732
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   290.302
_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  0.333  0.667  0.895  1.0
  Li  Li1  1  1.000  0.000  0.996  1.0
  Li  Li2  1  0.000  0.000  0.496  1.0
  Li  Li3  1  0.667  0.333  0.395  1.0
  V  V4  1  0.146  0.807  0.214  1.0
  V  V5  1  0.193  0.339  0.214  1.0
  V  V6  1  0.854  0.661  0.714  1.0
  V  V7  1  0.661  0.854  0.214  1.0
  V  V8  1  0.339  0.193  0.714  1.0
  V  V9  1  0.807  0.146  0.714  1.0
  Ni  Ni10  1  0.333  0.667  0.492  1.0
  Ni  Ni11  1  0.667  0.333  0.992  1.0
  O  O12  1  0.175  0.855  0.608  1.0
  O  O13  1  0.035  0.530  0.332  1.0
  O  O14  1  0.333  0.667  0.100  1.0
  O  O15  1  1.000  0.000  0.311  1.0
  O  O16  1  1.000  1.000  0.811  1.0
  O  O17  1  0.145  0.320  0.608  1.0
  O  O18  1  0.494  0.965  0.332  1.0
  O  O19  1  0.470  0.506  0.332  1.0
  O  O20  1  0.320  0.145  0.108  1.0
  O  O21  1  0.680  0.825  0.608  1.0
  O  O22  1  0.506  0.470  0.832  1.0
  O  O23  1  0.530  0.035  0.832  1.0
  O  O24  1  0.667  0.333  0.600  1.0
  O  O25  1  0.825  0.680  0.108  1.0
  O  O26  1  0.965  0.494  0.832  1.0
  O  O27  1  0.855  0.175  0.108  1.0
[/CIF]
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