The material described by Li3V2NiO6 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(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with five equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. V(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share  a cornercorner with one O(1)Li3V2Ni octahedra,  a cornercorner with one O(3)Li3VNi2 octahedra, corners with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V3 octahedra, and edges with four equivalent O(3)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent V(1) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(2)Li3V3 octahedra,  a cornercorner with one O(3)Li3VNi2 octahedra, corners with four equivalent O(1)Li3V2Ni octahedra, edges with four equivalent O(1)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V3 octahedra, and edges with four equivalent O(3)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Ni(1) atoms to form OLi3VNi2 octahedra that share  a cornercorner with one O(1)Li3V2Ni octahedra,  a cornercorner with one O(2)Li3V3 octahedra, corners with four equivalent O(3)Li3VNi2 octahedra, edges with four equivalent O(1)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V3 octahedra, and edges with four equivalent O(3)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.557
_cell_length_b   6.557
_cell_length_c   5.941
_cell_angle_alpha   76.342
_cell_angle_beta   76.342
_cell_angle_gamma   26.305
_symmetry_Int_Tables_number   1
_cell_volume   109.795
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.662  0.662  0.660  1.0
  Li  Li2  1  0.338  0.338  0.340  1.0
  V  V3  1  0.665  0.665  0.168  1.0
  V  V4  1  0.335  0.335  0.832  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.168  0.168  0.395  1.0
  O  O7  1  0.828  0.828  0.071  1.0
  O  O8  1  0.832  0.832  0.605  1.0
  O  O9  1  0.490  0.490  0.751  1.0
  O  O10  1  0.510  0.510  0.249  1.0
  O  O11  1  0.172  0.172  0.929  1.0
[/CIF]
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The material described by Li3V2NiO6 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(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with five equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. V(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share  a cornercorner with one O(1)Li3V2Ni octahedra,  a cornercorner with one O(3)Li3VNi2 octahedra, corners with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V3 octahedra, and edges with four equivalent O(3)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent V(1) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(2)Li3V3 octahedra,  a cornercorner with one O(3)Li3VNi2 octahedra, corners with four equivalent O(1)Li3V2Ni octahedra, edges with four equivalent O(1)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V3 octahedra, and edges with four equivalent O(3)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Ni(1) atoms to form OLi3VNi2 octahedra that share  a cornercorner with one O(1)Li3V2Ni octahedra,  a cornercorner with one O(2)Li3V3 octahedra, corners with four equivalent O(3)Li3VNi2 octahedra, edges with four equivalent O(1)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V3 octahedra, and edges with four equivalent O(3)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.557
_cell_length_b   6.557
_cell_length_c   5.941
_cell_angle_alpha   76.342
_cell_angle_beta   76.342
_cell_angle_gamma   26.305
_symmetry_Int_Tables_number   1
_cell_volume   109.795
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.662  0.662  0.660  1.0
  Li  Li2  1  0.338  0.338  0.340  1.0
  V  V3  1  0.665  0.665  0.168  1.0
  V  V4  1  0.335  0.335  0.832  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.168  0.168  0.395  1.0
  O  O7  1  0.828  0.828  0.071  1.0
  O  O8  1  0.832  0.832  0.605  1.0
  O  O9  1  0.490  0.490  0.751  1.0
  O  O10  1  0.510  0.510  0.249  1.0
  O  O11  1  0.172  0.172  0.929  1.0
[/CIF]
.