The compound described by Li4V3NiO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. 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(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 3-4°. 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(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 3-4°. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent V(1) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra and edges with twelve 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(1)Li3V3 octahedra, and edges with eight equivalent O(2)Li3V2Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.922
_cell_length_b   5.922
_cell_length_c   5.922
_cell_angle_alpha   58.702
_cell_angle_beta   58.702
_cell_angle_gamma   58.702
_symmetry_Int_Tables_number   1
_cell_volume   142.512
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.745  0.745  0.745  1.0
  O  O9  1  0.249  0.732  0.249  1.0
  O  O10  1  0.249  0.249  0.732  1.0
  O  O11  1  0.255  0.255  0.255  1.0
  O  O12  1  0.732  0.249  0.249  1.0
  O  O13  1  0.751  0.268  0.751  1.0
  O  O14  1  0.751  0.751  0.268  1.0
  O  O15  1  0.268  0.751  0.751  1.0
[/CIF]
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The compound described by Li4V3NiO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. 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(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 3-4°. 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(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 3-4°. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent V(1) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra and edges with twelve 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(1)Li3V3 octahedra, and edges with eight equivalent O(2)Li3V2Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.922
_cell_length_b   5.922
_cell_length_c   5.922
_cell_angle_alpha   58.702
_cell_angle_beta   58.702
_cell_angle_gamma   58.702
_symmetry_Int_Tables_number   1
_cell_volume   142.512
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.745  0.745  0.745  1.0
  O  O9  1  0.249  0.732  0.249  1.0
  O  O10  1  0.249  0.249  0.732  1.0
  O  O11  1  0.255  0.255  0.255  1.0
  O  O12  1  0.732  0.249  0.249  1.0
  O  O13  1  0.751  0.268  0.751  1.0
  O  O14  1  0.751  0.751  0.268  1.0
  O  O15  1  0.268  0.751  0.751  1.0
[/CIF]
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