The material described by Li2VNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/c 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(1) atoms to form LiO6 octahedra that share corners with six 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 6-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. 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(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 6-9°. There are two inequivalent O sites. In the first O site, O(1) 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 corners with six equivalent O(1)Li3VNi2 octahedra, edges with four equivalent O(1)Li3VNi2 octahedra, and edges with eight equivalent O(2)Li3V2Ni octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share corners with six equivalent O(2)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V2Ni octahedra, and edges with eight equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2VNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   5.899
_cell_length_c   5.893
_cell_angle_alpha   60.452
_cell_angle_beta   89.007
_cell_angle_gamma   119.193
_symmetry_Int_Tables_number   1
_cell_volume   146.236
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.000  1.000  0.000  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.229  0.993  0.777  1.0
  O  O9  1  0.230  0.507  0.264  1.0
  O  O10  1  0.770  0.493  0.736  1.0
  O  O11  1  0.771  0.007  0.223  1.0
  O  O12  1  0.231  0.982  0.252  1.0
  O  O13  1  0.766  0.519  0.251  1.0
  O  O14  1  0.234  0.481  0.749  1.0
  O  O15  1  0.769  0.018  0.748  1.0
[/CIF]
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The material described by Li2VNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/c 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(1) atoms to form LiO6 octahedra that share corners with six 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 6-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. 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(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 6-9°. There are two inequivalent O sites. In the first O site, O(1) 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 corners with six equivalent O(1)Li3VNi2 octahedra, edges with four equivalent O(1)Li3VNi2 octahedra, and edges with eight equivalent O(2)Li3V2Ni octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share corners with six equivalent O(2)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V2Ni octahedra, and edges with eight equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2VNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   5.899
_cell_length_c   5.893
_cell_angle_alpha   60.452
_cell_angle_beta   89.007
_cell_angle_gamma   119.193
_symmetry_Int_Tables_number   1
_cell_volume   146.236
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.000  1.000  0.000  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.229  0.993  0.777  1.0
  O  O9  1  0.230  0.507  0.264  1.0
  O  O10  1  0.770  0.493  0.736  1.0
  O  O11  1  0.771  0.007  0.223  1.0
  O  O12  1  0.231  0.982  0.252  1.0
  O  O13  1  0.766  0.519  0.251  1.0
  O  O14  1  0.234  0.481  0.749  1.0
  O  O15  1  0.769  0.018  0.748  1.0
[/CIF]
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